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Showing NP-Card for Acrylic acid-2-acrylamido-2-methyl propane sulfonic acid copolymer (NP0338593)

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Record Information
Version2.0
Created at2024-09-11 16:15:37 UTC
Updated at2024-09-11 16:15:37 UTC
NP-MRD IDNP0338593
Secondary Accession NumbersNone
Natural Product Identification
Common NameAcrylic acid-2-acrylamido-2-methyl propane sulfonic acid copolymer
DescriptionAcrylic acid-2-acrylamido-2-methyl propane sulfonic acid copolymer belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). Based on a literature review very few articles have been published on Acrylic acid-2-acrylamido-2-methyl propane sulfonic acid copolymer.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338593 (Acrylic acid-2-acrylamido-2-methyl propane sulfonic acid copolymer)


  Mrv2104 05262318472D          

 18 16  0  0  0  0            999 V2000
    0.6915   -1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -0.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951    0.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    0.5629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489   -0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    0.1666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978   -0.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    0.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -0.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
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3D MOL for NP0338593 (Acrylic acid-2-acrylamido-2-methyl propane sulfonic acid copolymer)

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3D SDF for NP0338593 (Acrylic acid-2-acrylamido-2-methyl propane sulfonic acid copolymer)

  Mrv2104 05262318472D          

 18 16  0  0  0  0            999 V2000
    0.6915   -1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -0.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951    0.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    0.5629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489   -0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0960    0.1666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978   -0.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    0.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -0.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338593

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C=C.CCC(C)(NC(=O)C=C)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1/C7H13NO4S.C3H4O2/c1-4-6(9)8-7(3,5-2)13(10,11)12;1-2-3(4)5/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1H2,(H,4,5)

> <INCHI_KEY>
YVDXQYOOUXSXMU-UHFFFAOYNA-N

> <FORMULA>
C10H17NO6S

> <MOLECULAR_WEIGHT>
279.31

> <EXACT_MASS>
279.077658445

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
19.64625529529232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(prop-2-enamido)butane-2-sulfonic acid; prop-2-enoic acid

> <JCHEM_LOGP>
-0.580941011388607

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.590704066937345

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2502347865248538

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3468467248469874

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
48.086600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
acrylic acid/acrylamidomethyl propane sulfonic acid copolymer

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338593 (Acrylic acid-2-acrylamido-2-methyl propane sulfonic acid copolymer)
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PDB for NP0338593 (Acrylic acid-2-acrylamido-2-methyl propane sulfonic acid copolymer)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       1.291  -1.882   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.181  -0.814   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.551   0.681   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.921   2.176   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.944   1.051   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.012  -0.059   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.585  -1.539   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.507   0.311   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.574  -0.799   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       2.046   0.311   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0       1.676  -1.184   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.416   1.806   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.541  -0.059   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.721   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.054  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.388   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.388   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      11.722  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   10                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    3   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14   15                                                            
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   32    0
END

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3D PDB for NP0338593 (Acrylic acid-2-acrylamido-2-methyl propane sulfonic acid copolymer)
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SMILES for NP0338593 (Acrylic acid-2-acrylamido-2-methyl propane sulfonic acid copolymer)
OC(=O)C=C.CCC(C)(NC(=O)C=C)S(O)(=O)=O
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INCHI for NP0338593 (Acrylic acid-2-acrylamido-2-methyl propane sulfonic acid copolymer)
InChI=1/C7H13NO4S.C3H4O2/c1-4-6(9)8-7(3,5-2)13(10,11)12;1-2-3(4)5/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1H2,(H,4,5)
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View in JSmol
Synonyms
ValueSource
Acrylate-2-acrylamido-2-methyl propane sulfonate copolymerGenerator
Acrylate-2-acrylamido-2-methyl propane sulphonate copolymerGenerator
Acrylic acid-2-acrylamido-2-methyl propane sulphonic acid copolymerGenerator
Chemical FormulaC10H17NO6S
Average Mass279.3100 Da
Monoisotopic Mass279.07766 Da
IUPAC Name2-(prop-2-enamido)butane-2-sulfonic acid; prop-2-enoic acid
Traditional Nameacrylic acid/acrylamidomethyl propane sulfonic acid copolymer
CAS Registry NumberNot Available
SMILES
OC(=O)C=C.CCC(C)(NC(=O)C=C)S(O)(=O)=O
InChI Identifier
InChI=1/C7H13NO4S.C3H4O2/c1-4-6(9)8-7(3,5-2)13(10,11)12;1-2-3(4)5/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1H2,(H,4,5)
InChI KeyYVDXQYOOUXSXMU-UHFFFAOYNA-N
Experimental Spectra
Not Available
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
  • Organosulfonic acid
    • 

  • Sulfonyl
    • 

  • Alkanesulfonic acid
    • 

  • Acrylic acid or derivatives
    • 

  • Acrylic acid
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkNot Available
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-0.58ChemAxon
pKa (Strongest Acidic)-1.3ChemAxon
pKa (Strongest Basic)-0.35ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.47 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity48.09 m³·mol⁻¹ChemAxon
Polarizability19.65 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References