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Showing NP-Card for methanesulfonylmethanesulfonylmethane (NP0176826)

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Record Information
Version2.0
Created at2022-09-03 14:33:45 UTC
Updated at2022-09-03 14:33:46 UTC
NP-MRD IDNP0176826
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethanesulfonylmethanesulfonylmethane
DescriptionMethanesulfonylmethanesulfonylmethane belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms. methanesulfonylmethanesulfonylmethane is found in Scorodophloeus zenkeri. Methanesulfonylmethanesulfonylmethane is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0176826 (methanesulfonylmethanesulfonylmethane)


  Mrv1533004191522212D          

  9  8  0  0  0  0            999 V2000
   -0.6039   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
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3D MOL for NP0176826 (methanesulfonylmethanesulfonylmethane)

     RDKit          3D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -1.9532   -0.1323    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929   -1.2668    0.4780 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.3960   -2.5684    0.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -1.5243    1.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398   -0.6055   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273    0.9792   -0.6594 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.9811    0.7843    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    1.9231   -0.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    1.5685   -1.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024   -0.6102    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331    0.7524    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    0.2801    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187   -1.3263   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590   -0.5591   -1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    0.5440    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   -0.0114    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722    1.7725    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  5 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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3D SDF for NP0176826 (methanesulfonylmethanesulfonylmethane)


  Mrv1533004191522212D          

  9  8  0  0  0  0            999 V2000
   -0.6039   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0176826

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CS(=O)(=O)CS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O4S2/c1-8(4,5)3-9(2,6)7/h3H2,1-2H3

> <INCHI_KEY>
VDPDRYUUTXEEIE-UHFFFAOYSA-N

> <FORMULA>
C3H8O4S2

> <MOLECULAR_WEIGHT>
172.21

> <EXACT_MASS>
171.986401086

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.845676353057124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanesulfonylmethanesulfonylmethane

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-2.208020543

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
68.28

> <JCHEM_REFRACTIVITY>
33.3477

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methanesulfonylmethanesulfonylmethane

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0176826 (methanesulfonylmethanesulfonylmethane)

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PDB for NP0176826 (methanesulfonylmethanesulfonylmethane)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -1.127  -3.080   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       0.206  -2.310   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       0.976  -3.644   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.564  -0.976   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    7  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0176826 (methanesulfonylmethanesulfonylmethane)
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SMILES for NP0176826 (methanesulfonylmethanesulfonylmethane)
CS(=O)(=O)CS(C)(=O)=O
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INCHI for NP0176826 (methanesulfonylmethanesulfonylmethane)
InChI=1S/C3H8O4S2/c1-8(4,5)3-9(2,6)7/h3H2,1-2H3
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View in JSmol
Synonyms
ValueSource
MethanesulphonylmethanesulphonylmethaneGenerator
Chemical FormulaC3H8O4S2
Average Mass172.2100 Da
Monoisotopic Mass171.98640 Da
IUPAC Namemethanesulfonylmethanesulfonylmethane
Traditional Namemethanesulfonylmethanesulfonylmethane
CAS Registry NumberNot Available
SMILES
CS(=O)(=O)CS(C)(=O)=O
InChI Identifier
InChI=1S/C3H8O4S2/c1-8(4,5)3-9(2,6)7/h3H2,1-2H3
InChI KeyVDPDRYUUTXEEIE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Scorodophloeus zenkeriLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassSulfonyls  
Sub ClassSulfones  
Direct ParentSulfones  
Alternative Parents
Substituents
  • Sulfone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-0.89ALOGPS
logP-2.2ChemAxon
logS-1.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area68.28 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity33.35 m³·mol⁻¹ChemAxon
Polarizability14.85 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound240586  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]