3-(2-sulfophenyl)phthalic acid

C14H10O7S — CID 18004376

IUPAC3-(2-sulfophenyl)phthalic acid
SMILESO=C(O)c1cccc(-c2ccccc2S(=O)(=O)O)c1C(=O)O
InChIInChI=1S/C14H10O7S/c15-13(16)10-6-3-5-9(12(10)14(17)18)8-4-1-2-7-11(8)22(19,20)21/h1-7H,(H,15,16)(H,17,18)(H,19,20,21)
InChIKeyFNZXEOBZVNWEBA-UHFFFAOYSA-N
MW322.29 g/mol
LogP2.00
Rot. Bonds4

About 3-(2-sulfophenyl)phthalic acid

3-(2-sulfophenyl)phthalic acid (PubChem CID 18004376) has the molecular formula C14H10O7S and a molecular weight of 322.29 g/mol. Its IUPAC name is 3-(2-sulfophenyl)phthalic acid.

Molecular Properties

Compound Name3-(2-sulfophenyl)phthalic acid
PubChem CID18004376
Molecular FormulaC14H10O7S
Molecular Weight322.29 g/mol
Exact Mass322.01
IUPAC Name3-(2-sulfophenyl)phthalic acid
SMILESO=C(O)c1cccc(-c2ccccc2S(=O)(=O)O)c1C(=O)O
InChIInChI=1S/C14H10O7S/c15-13(16)10-6-3-5-9(12(10)14(17)18)8-4-1-2-7-11(8)22(19,20)21/h1-7H,(H,15,16)(H,17,18)(H,19,20,21)
InChIKeyFNZXEOBZVNWEBA-UHFFFAOYSA-N
XLogP2.00
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-sulfophenyl)phthalic 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

lithium;2-sulfobenzoic acid;chloride
CID 87872456
3,4-dicarboxy-2-(2-sulfophenyl)benzenesulfonate
CID 22352749
3-sulfophthalic acid;4-sulfophthalic acid
CID 87531237
3-phenylphthalic acid;dihydrobromide
CID 67683459
benzoic acid;2-sulfobenzoic acid
CID 88764691
4-sulfobenzene-1,2,3-tricarboxylic acid
CID 19039262
calcium;hydride;2-hydroxy-3-sulfobenzoic acid
CID 173091551
2-methylbenzene-1,3-dicarboxylic acid;2-methylbenzenesulfonic acid
CID 174517253
anthracene;3-phenylphthalic acid
CID 161382372
benzenesulfonic acid;phthalic acid
CID 175224750
2-(4-phenylphenyl)benzenesulfonic acid
CID 19793885
potassium;benzene-1,2,3-tricarboxylic acid;hydride
CID 174768168

Frequently Asked Questions

What is the IUPAC name of 3-(2-sulfophenyl)phthalic acid?
The IUPAC name of 3-(2-sulfophenyl)phthalic acid (CID 18004376) is 3-(2-sulfophenyl)phthalic acid.
What is the SMILES notation for 3-(2-sulfophenyl)phthalic acid?
The canonical SMILES for 3-(2-sulfophenyl)phthalic acid is O=C(O)c1cccc(-c2ccccc2S(=O)(=O)O)c1C(=O)O.
What is the InChIKey of 3-(2-sulfophenyl)phthalic acid?
The InChIKey is FNZXEOBZVNWEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O7S/c15-13(16)10-6-3-5-9(12(10)14(17)18)8-4-1-2-7-11(8)22(19,20)21/h1-7H,(H,15,16)(H,17,18)(H,19,20,21).
What are the key properties of 3-(2-sulfophenyl)phthalic acid?
3-(2-sulfophenyl)phthalic acid has a molecular weight of 322.29 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-sulfophenyl)phthalic acid is sourced from PubChem (CID 18004376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).