2-(3-sulfoprop-2-enyl)benzene-1,3-dicarboxylic acid

C11H10O7S — CID 173408245

IUPAC2-(3-sulfoprop-2-enyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1CC=CS(=O)(=O)O
InChIInChI=1S/C11H10O7S/c12-10(13)8-3-1-4-9(11(14)15)7(8)5-2-6-19(16,17)18/h1-4,6H,5H2,(H,12,13)(H,14,15)(H,16,17,18)
InChIKeyKVYASXZJLRMQLI-UHFFFAOYSA-N
MW286.26 g/mol
LogP1.03
Rot. Bonds5

About 2-(3-sulfoprop-2-enyl)benzene-1,3-dicarboxylic acid

2-(3-sulfoprop-2-enyl)benzene-1,3-dicarboxylic acid (PubChem CID 173408245) has the molecular formula C11H10O7S and a molecular weight of 286.26 g/mol. Its IUPAC name is 2-(3-sulfoprop-2-enyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(3-sulfoprop-2-enyl)benzene-1,3-dicarboxylic acid
PubChem CID173408245
Molecular FormulaC11H10O7S
Molecular Weight286.26 g/mol
Exact Mass286.01
IUPAC Name2-(3-sulfoprop-2-enyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1CC=CS(=O)(=O)O
InChIInChI=1S/C11H10O7S/c12-10(13)8-3-1-4-9(11(14)15)7(8)5-2-6-19(16,17)18/h1-4,6H,5H2,(H,12,13)(H,14,15)(H,16,17,18)
InChIKeyKVYASXZJLRMQLI-UHFFFAOYSA-N
XLogP1.03
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-sulfoprop-2-enyl)benzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-sulfoprop-2-enyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-(3-sulfoprop-2-enyl)benzene-1,3-dicarboxylic acid (CID 173408245) is 2-(3-sulfoprop-2-enyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(3-sulfoprop-2-enyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(3-sulfoprop-2-enyl)benzene-1,3-dicarboxylic acid is O=C(O)c1cccc(C(=O)O)c1CC=CS(=O)(=O)O.
What is the InChIKey of 2-(3-sulfoprop-2-enyl)benzene-1,3-dicarboxylic acid?
The InChIKey is KVYASXZJLRMQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O7S/c12-10(13)8-3-1-4-9(11(14)15)7(8)5-2-6-19(16,17)18/h1-4,6H,5H2,(H,12,13)(H,14,15)(H,16,17,18).
What are the key properties of 2-(3-sulfoprop-2-enyl)benzene-1,3-dicarboxylic acid?
2-(3-sulfoprop-2-enyl)benzene-1,3-dicarboxylic acid has a molecular weight of 286.26 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-sulfoprop-2-enyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 173408245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).