4-sulfobenzene-1,2,3-tricarboxylic acid

C9H6O9S — CID 19039262

IUPAC4-sulfobenzene-1,2,3-tricarboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)O)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C9H6O9S/c10-7(11)3-1-2-4(19(16,17)18)6(9(14)15)5(3)8(12)13/h1-2H,(H,10,11)(H,12,13)(H,14,15)(H,16,17,18)
InChIKeyBFYPFWWVXAWQBW-UHFFFAOYSA-N
MW290.21 g/mol
LogP0.03
Rot. Bonds4

About 4-sulfobenzene-1,2,3-tricarboxylic acid

4-sulfobenzene-1,2,3-tricarboxylic acid (PubChem CID 19039262) has the molecular formula C9H6O9S and a molecular weight of 290.21 g/mol. Its IUPAC name is 4-sulfobenzene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4-sulfobenzene-1,2,3-tricarboxylic acid
PubChem CID19039262
Molecular FormulaC9H6O9S
Molecular Weight290.21 g/mol
Exact Mass289.97
IUPAC Name4-sulfobenzene-1,2,3-tricarboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)O)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C9H6O9S/c10-7(11)3-1-2-4(19(16,17)18)6(9(14)15)5(3)8(12)13/h1-2H,(H,10,11)(H,12,13)(H,14,15)(H,16,17,18)
InChIKeyBFYPFWWVXAWQBW-UHFFFAOYSA-N
XLogP0.03
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-sulfobenzene-1,2,3-tricarboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-bromo-4-sulfophthalic acid
CID 151393529
benzene-1,2,3,4-tetracarboxylic acid;titanium
CID 162026487
3-sulfophthalic acid;4-sulfophthalic acid
CID 87531237
benzene-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173173883
2,3-dimethyl-6-sulfobenzoic acid
CID 53400818
3-(2-sulfophenyl)phthalic acid
CID 18004376
3,4-dicarboxy-2-(2-sulfophenyl)benzenesulfonate
CID 22352749
methanamine;4-sulfobenzene-1,3-dicarboxylic acid
CID 173392445
4-acetylbenzene-1,2,3-tricarboxylic acid
CID 57156687
lithium;2-sulfobenzoic acid;chloride
CID 87872456
sodium;hydride;2-sulfoterephthalic acid
CID 173004511
potassium;hydride;4-iodo-2-sulfobenzoic acid
CID 173191669

Frequently Asked Questions

What is the IUPAC name of 4-sulfobenzene-1,2,3-tricarboxylic acid?
The IUPAC name of 4-sulfobenzene-1,2,3-tricarboxylic acid (CID 19039262) is 4-sulfobenzene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4-sulfobenzene-1,2,3-tricarboxylic acid?
The canonical SMILES for 4-sulfobenzene-1,2,3-tricarboxylic acid is O=C(O)c1ccc(S(=O)(=O)O)c(C(=O)O)c1C(=O)O.
What is the InChIKey of 4-sulfobenzene-1,2,3-tricarboxylic acid?
The InChIKey is BFYPFWWVXAWQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O9S/c10-7(11)3-1-2-4(19(16,17)18)6(9(14)15)5(3)8(12)13/h1-2H,(H,10,11)(H,12,13)(H,14,15)(H,16,17,18).
What are the key properties of 4-sulfobenzene-1,2,3-tricarboxylic acid?
4-sulfobenzene-1,2,3-tricarboxylic acid has a molecular weight of 290.21 g/mol, XLogP of 0.03, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfobenzene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 19039262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).