3-(2-carboxy-5-sulfophenyl)-4-sulfobenzoic acid

C14H10O10S2 — CID 143084208

IUPAC3-(2-carboxy-5-sulfophenyl)-4-sulfobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)O)c(-c2cc(S(=O)(=O)O)ccc2C(=O)O)c1
InChIInChI=1S/C14H10O10S2/c15-13(16)7-1-4-12(26(22,23)24)11(5-7)10-6-8(25(19,20)21)2-3-9(10)14(17)18/h1-6H,(H,15,16)(H,17,18)(H,19,20,21)(H,22,23,24)
InChIKeyAODWRNDHUWDQQY-UHFFFAOYSA-N
MW402.36 g/mol
LogP1.24
Rot. Bonds5

About 3-(2-carboxy-5-sulfophenyl)-4-sulfobenzoic acid

3-(2-carboxy-5-sulfophenyl)-4-sulfobenzoic acid (PubChem CID 143084208) has the molecular formula C14H10O10S2 and a molecular weight of 402.36 g/mol. Its IUPAC name is 3-(2-carboxy-5-sulfophenyl)-4-sulfobenzoic acid.

Molecular Properties

Compound Name3-(2-carboxy-5-sulfophenyl)-4-sulfobenzoic acid
PubChem CID143084208
Molecular FormulaC14H10O10S2
Molecular Weight402.36 g/mol
Exact Mass401.97
IUPAC Name3-(2-carboxy-5-sulfophenyl)-4-sulfobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)O)c(-c2cc(S(=O)(=O)O)ccc2C(=O)O)c1
InChIInChI=1S/C14H10O10S2/c15-13(16)7-1-4-12(26(22,23)24)11(5-7)10-6-8(25(19,20)21)2-3-9(10)14(17)18/h1-6H,(H,15,16)(H,17,18)(H,19,20,21)(H,22,23,24)
InChIKeyAODWRNDHUWDQQY-UHFFFAOYSA-N
XLogP1.24
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9,10-dioxo-6-sulfoanthracene-2-carboxylic acid
CID 20530067
sodium;hydride;2-sulfoterephthalic acid
CID 173004511
methanamine;4-sulfobenzene-1,3-dicarboxylic acid
CID 173392445
2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid
CID 178078504
4-sulfophthalic acid;trihydrochloride
CID 173375578
4-aminobenzenesulfonic acid;2-aminoterephthalic acid
CID 175797822
potassium;hydride;3-hydroxy-4-sulfobenzoic acid
CID 173217056
2-(2-phenylphenyl)terephthalic acid
CID 67851740
CID 87378552
CID 87378552
sodium 2-carboxy-5-sulfobenzoate
CID 23686671
2-[3-carboxy-2-(2,5-dicarboxyphenyl)phenyl]terephthalic acid
CID 174813174
carbonic acid;2-(2,5-dicarboxyphenyl)peroxyterephthalic acid
CID 88603711

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxy-5-sulfophenyl)-4-sulfobenzoic acid?
The IUPAC name of 3-(2-carboxy-5-sulfophenyl)-4-sulfobenzoic acid (CID 143084208) is 3-(2-carboxy-5-sulfophenyl)-4-sulfobenzoic acid.
What is the SMILES notation for 3-(2-carboxy-5-sulfophenyl)-4-sulfobenzoic acid?
The canonical SMILES for 3-(2-carboxy-5-sulfophenyl)-4-sulfobenzoic acid is O=C(O)c1ccc(S(=O)(=O)O)c(-c2cc(S(=O)(=O)O)ccc2C(=O)O)c1.
What is the InChIKey of 3-(2-carboxy-5-sulfophenyl)-4-sulfobenzoic acid?
The InChIKey is AODWRNDHUWDQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O10S2/c15-13(16)7-1-4-12(26(22,23)24)11(5-7)10-6-8(25(19,20)21)2-3-9(10)14(17)18/h1-6H,(H,15,16)(H,17,18)(H,19,20,21)(H,22,23,24).
What are the key properties of 3-(2-carboxy-5-sulfophenyl)-4-sulfobenzoic acid?
3-(2-carboxy-5-sulfophenyl)-4-sulfobenzoic acid has a molecular weight of 402.36 g/mol, XLogP of 1.24, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxy-5-sulfophenyl)-4-sulfobenzoic acid is sourced from PubChem (CID 143084208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).