3-aminobenzenesulfonic acid;1-ethenylsulfonylethene

C10H13NO5S2 — CID 87661965

IUPAC3-aminobenzenesulfonic acid;1-ethenylsulfonylethene
SMILESC=CS(=O)(=O)C=C.Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C6H7NO3S.C4H6O2S/c7-5-2-1-3-6(4-5)11(8,9)10;1-3-7(5,6)4-2/h1-4H,7H2,(H,8,9,10);3-4H,1-2H2
InChIKeyWLRNAGBJDXXXOY-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.20
Rot. Bonds3

About 3-aminobenzenesulfonic acid;1-ethenylsulfonylethene

3-aminobenzenesulfonic acid;1-ethenylsulfonylethene (PubChem CID 87661965) has the molecular formula C10H13NO5S2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-aminobenzenesulfonic acid;1-ethenylsulfonylethene.

Molecular Properties

Compound Name3-aminobenzenesulfonic acid;1-ethenylsulfonylethene
PubChem CID87661965
Molecular FormulaC10H13NO5S2
Molecular Weight291.35 g/mol
Exact Mass291.02
IUPAC Name3-aminobenzenesulfonic acid;1-ethenylsulfonylethene
SMILESC=CS(=O)(=O)C=C.Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C6H7NO3S.C4H6O2S/c7-5-2-1-3-6(4-5)11(8,9)10;1-3-7(5,6)4-2/h1-4H,7H2,(H,8,9,10);3-4H,1-2H2
InChIKeyWLRNAGBJDXXXOY-UHFFFAOYSA-N
XLogP1.20
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-aminobenzenesulfonic acid;azane
CID 173113808
bis(3-aminobenzenesulfonic acid);sulfane
CID 175800902
CID 87092838
CID 87092838
3-aminobenzenesulfonic acid;methanol;3-methylnaphthalene-2-sulfonic acid
CID 142851571
benzenesulfonic acid;ethenamine
CID 175283513
2-(4-aminophenyl)sulfonylethylphosphonic acid;3-ethenylsulfonylaniline
CID 67701425
potassium 3-aminobenzenesulfonate
CID 23716245
CID 159296954
CID 159296954
2-amino-5-(3-aminophenyl)sulfonylphenol
CID 23106831
3-[2-(3-aminophenyl)sulfonylphenyl]sulfonylaniline
CID 142730592
3-[2-(4-aminophenyl)hydrazinyl]benzenesulfonic acid
CID 88586516
3-(4-aminoanilino)benzenesulfonic acid
CID 19865743

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzenesulfonic acid;1-ethenylsulfonylethene?
The IUPAC name of 3-aminobenzenesulfonic acid;1-ethenylsulfonylethene (CID 87661965) is 3-aminobenzenesulfonic acid;1-ethenylsulfonylethene.
What is the SMILES notation for 3-aminobenzenesulfonic acid;1-ethenylsulfonylethene?
The canonical SMILES for 3-aminobenzenesulfonic acid;1-ethenylsulfonylethene is C=CS(=O)(=O)C=C.Nc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-aminobenzenesulfonic acid;1-ethenylsulfonylethene?
The InChIKey is WLRNAGBJDXXXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S.C4H6O2S/c7-5-2-1-3-6(4-5)11(8,9)10;1-3-7(5,6)4-2/h1-4H,7H2,(H,8,9,10);3-4H,1-2H2.
What are the key properties of 3-aminobenzenesulfonic acid;1-ethenylsulfonylethene?
3-aminobenzenesulfonic acid;1-ethenylsulfonylethene has a molecular weight of 291.35 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzenesulfonic acid;1-ethenylsulfonylethene is sourced from PubChem (CID 87661965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).