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Showing NP-Card for Ethanesulfonic acid (NP0002725)

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Record Information
Version2.0
Created at2020-11-23 19:38:53 UTC
Updated at2021-08-12 19:51:58 UTC
NP-MRD IDNP0002725
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthanesulfonic acid
Provided ByBMRBBMRB logo
DescriptionEthanesulfonate is also known as ethanesulfonic acid or ethylsulphonate. Ethanesulfonic acid was first documented in 2015 (PMID: 25678804). Based on a literature review very few articles have been published on ethanesulfonate (PMID: 34028276) (PMID: 33430110) (PMID: 31439933) (PMID: 31268298) (PMID: 31002227) (PMID: 30136755).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002725 (Ethanesulfonic acid)


     RDKit          2D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.0000    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.5000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0000    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5000   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  6
  1  7  1  1
  1  8  1  0
  1  9  1  0
  2 10  1  1
  2 11  1  0
M  CHG  1   6  -1
M  END
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3D MOL for NP0002725 (Ethanesulfonic acid)

NP0002725
     RDKit          3D

 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.3419    0.3097    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -0.6612    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    0.1579   -0.0670 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.4364   -0.9315   -0.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    0.9965    1.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231    1.0252   -1.4867 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.3879    0.9062   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668   -0.3069    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    1.0067    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -1.1533    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -1.3492   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
M  CHG  1   6  -1
M  END
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3D SDF for NP0002725 (Ethanesulfonic acid)


     RDKit          2D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.0000    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.5000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0000    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5000   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  6
  1  7  1  1
  1  8  1  0
  1  9  1  0
  2 10  1  1
  2 11  1  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
NP0002725

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1

> <INCHI_KEY>
CCIVGXIOQKPBKL-UHFFFAOYSA-M

> <FORMULA>
C2H5O3S

> <MOLECULAR_WEIGHT>
109.12

> <EXACT_MASS>
108.996488775

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
9.085788571287534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethanesulfonate

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.45137639666666673

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.298336769576049

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
20.282200000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanesulfonate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0002725 (Ethanesulfonic acid)

NP0002725
     RDKit          3D

 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.3419    0.3097    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -0.6612    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    0.1579   -0.0670 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.4364   -0.9315   -0.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    0.9965    1.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231    1.0252   -1.4867 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.3879    0.9062   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668   -0.3069    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    1.0067    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -1.1533    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -1.3492   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
M  CHG  1   6  -1
M  END
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PDB for NP0002725 (Ethanesulfonic acid)

HEADER    PROTEIN                                 08-JUN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUN-15         0                                  
HETATM    1  C   UNK     0      -1.334  -1.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -1.155   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       0.000   0.385   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       0.000   1.925   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.540   0.385   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -1.540   0.385   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for NP0002725 (Ethanesulfonic acid)

COMPND    NP0002725
HETATM    1  C1  UNL     1      -1.342   0.310   0.031  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.186  -0.661   0.063  1.00  0.00           C  
HETATM    3  S1  UNL     1       1.378   0.158  -0.067  1.00  0.00           S  
HETATM    4  O1  UNL     1       2.436  -0.932  -0.109  1.00  0.00           O  
HETATM    5  O2  UNL     1       1.684   0.997   1.135  1.00  0.00           O  
HETATM    6  O3  UNL     1       1.523   1.025  -1.487  1.00  0.00           O1-
HETATM    7  H1  UNL     1      -1.388   0.906  -0.881  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.267  -0.307   0.137  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.342   1.007   0.893  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.209  -1.153   1.062  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.287  -1.349  -0.777  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4    4    5    5
CONECT    3    6
END
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SMILES for NP0002725 (Ethanesulfonic acid)

CCS([O-])(=O)=O
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INCHI for NP0002725 (Ethanesulfonic acid)

InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1
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View in JSmol
Synonyms
ValueSource
1-EthanesulfonateChEBI
2-EthanesulfonateChEBI
AethansulfonatChEBI
Ethane sulphonateChEBI
Ethane-1-sulfonateChEBI
Ethanesulfonate anionChEBI
Ethanesulfonic acid anionChEBI
EthanesulphonateChEBI
EthylsulfonateChEBI
EthylsulphonateChEBI
1-Ethanesulfonic acidGenerator
1-EthanesulphonateGenerator
1-Ethanesulphonic acidGenerator
2-Ethanesulfonic acidGenerator
2-EthanesulphonateGenerator
2-Ethanesulphonic acidGenerator
AethansulphonatGenerator
Ethane sulfonateGenerator
Ethane sulfonic acidGenerator
Ethane sulphonic acidGenerator
Ethane-1-sulfonic acidGenerator
Ethane-1-sulphonateGenerator
Ethane-1-sulphonic acidGenerator
Ethanesulphonate anionGenerator
Ethanesulphonic acid anionGenerator
EthanesulfonateGenerator
Ethanesulfonic acidGenerator
Ethanesulphonic acidGenerator
Ethylsulfonic acidGenerator
Ethylsulphonic acidGenerator
Ethanesulfonic acidGenerator
EthanesulphonateGenerator
Ethanesulphonic acidGenerator
Chemical FormulaC2H5O3S
Average Mass109.1200 Da
Monoisotopic Mass108.99649 Da
IUPAC Nameethanesulfonate
Traditional Nameethanesulfonate
CAS Registry NumberNot Available
SMILES
CCS([O-])(=O)=O
InChI Identifier
InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1
InChI KeyCCIVGXIOQKPBKL-UHFFFAOYSA-M
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acids
Alternative Parents
Substituents
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.51ALOGPS
logP-0.45ChemAxon
logS-0.13ALOGPS
pKa (Strongest Acidic)-1.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.2 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.28 m³·mol⁻¹ChemAxon
Polarizability9.09 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2948187
KEGG Compound IDNot Available
BioCyc IDCPD-10434
BiGG IDNot Available
Wikipedia LinkEthanesulfonic acid
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID61909
Good Scents IDNot Available
References
General References
  1. Shen HJ, Hu ZN, Zhang C: Singlet Oxygen Generation from a Water-Soluble Hypervalent Iodine(V) Reagent AIBX and H2O2: An Access to Artemisinin. J Org Chem. 2021 May 24. doi: 10.1021/acs.joc.1c00596. [PubMed:34028276 ]
  2. Brelle L, Renard E, Langlois V: Antioxidant Network Based on Sulfonated Polyhydroxyalkanoate and Tannic Acid Derivative. Bioengineering (Basel). 2021 Jan 8;8(1). pii: bioengineering8010009. doi: 10.3390/bioengineering8010009. [PubMed:33430110 ]
  3. Mo KQ, Ma XF, Wang HL, Zhu ZH, Liu YC, Zou HH, Liang FP: Tracking the Multistep Formation of Ln(III) Complexes with in situ Schiff Base Exchange Reaction and its Highly Selective Sensing of Dichloromethane. Sci Rep. 2019 Aug 22;9(1):12231. doi: 10.1038/s41598-019-48696-y. [PubMed:31439933 ]
  4. Jain-Beuguel C, Li X, Houel-Renault L, Modjinou T, Simon-Colin C, Gref R, Renard E, Langlois V: Water-Soluble Poly(3-hydroxyalkanoate) Sulfonate: Versatile Biomaterials Used as Coatings for Highly Porous Nano-Metal Organic Framework. Biomacromolecules. 2019 Sep 9;20(9):3324-3332. doi: 10.1021/acs.biomac.9b00870. Epub 2019 Jul 16. [PubMed:31268298 ]
  5. Yang Q, Lau CH, Ge Q: Novel Ionic Grafts That Enhance Arsenic Removal via Forward Osmosis. ACS Appl Mater Interfaces. 2019 May 15;11(19):17828-17835. doi: 10.1021/acsami.9b03991. Epub 2019 May 1. [PubMed:31002227 ]
  6. Takafuji M, Shahruzzaman M, Sasahara K, Ihara H: Preparation and characterization of a novel hydrophilic interaction/ion exchange mixed-mode chromatographic stationary phase with pyridinium-based zwitterionic polymer-grafted porous silica. J Sep Sci. 2018 Nov;41(21):3957-3965. doi: 10.1002/jssc.201800578. Epub 2018 Sep 6. [PubMed:30136755 ]
  7. Cardona MA, Makuc D, Szacilowski K, Plavec J, Magri DC: Water-Soluble Colorimetric Amino[bis(ethanesulfonate)] Azobenzene pH Indicators: A UV-Vis Absorption, DFT, and (1)H-(15)N NMR Spectroscopy Study. ACS Omega. 2017 Sep 26;2(9):6159-6166. doi: 10.1021/acsomega.7b00887. eCollection 2017 Sep 30. [PubMed:31457862 ]
  8. Parker AR, Petluru PN, Nienaber VL, Zhao M, Ayala PY, Badger J, Chie-Leon B, Sridhar V, Logan C, Kochat H, Hausheer FH: Novel covalent modification of human anaplastic lymphoma kinase (ALK) and potentiation of crizotinib-mediated inhibition of ALK activity by BNP7787. Onco Targets Ther. 2015 Feb 4;8:375-83. doi: 10.2147/OTT.S73690. eCollection 2015. [PubMed:25678804 ]