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

C14H10O10S2 — CID 178078504

IUPAC2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)O)ccc1-c1ccc(S(=O)(=O)O)cc1C(=O)O
InChIInChI=1S/C14H10O10S2/c15-13(16)11-5-7(25(19,20)21)1-3-9(11)10-4-2-8(26(22,23)24)6-12(10)14(17)18/h1-6H,(H,15,16)(H,17,18)(H,19,20,21)(H,22,23,24)
InChIKeyWDKVZMWIKWPRSM-UHFFFAOYSA-N
MW402.36 g/mol
LogP1.24
Rot. Bonds5

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

2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid (PubChem CID 178078504) has the molecular formula C14H10O10S2 and a molecular weight of 402.36 g/mol. Its IUPAC name is 2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid.

Molecular Properties

Compound Name2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid
PubChem CID178078504
Molecular FormulaC14H10O10S2
Molecular Weight402.36 g/mol
Exact Mass401.97
IUPAC Name2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)O)ccc1-c1ccc(S(=O)(=O)O)cc1C(=O)O
InChIInChI=1S/C14H10O10S2/c15-13(16)11-5-7(25(19,20)21)1-3-9(11)10-4-2-8(26(22,23)24)6-12(10)14(17)18/h1-6H,(H,15,16)(H,17,18)(H,19,20,21)(H,22,23,24)
InChIKeyWDKVZMWIKWPRSM-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

4-sulfophthalic acid;trihydrochloride
CID 173375578
sodium 2-carboxy-5-sulfobenzoate
CID 23686671
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
disodium;hydride;2-hydroxy-5-sulfobenzoic acid
CID 173215805
sodium;hydride;2-hydroxy-5-sulfobenzoic acid;hydrochloride
CID 175438165
2-(dimethylamino)-5-sulfobenzoic acid
CID 23569701
ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate
CID 175240045
bis(5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid);hydrate
CID 174768494
9,10-dioxo-6-sulfoanthracene-2-carboxylic acid
CID 20530067
2-(2-amino-5-sulfophenyl)-2-oxoacetic acid
CID 15250315
CID 173341839
CID 173341839
acetic acid;2-hydroxy-5-sulfobenzoic acid;propanoic acid
CID 161008670

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid?
The IUPAC name of 2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid (CID 178078504) is 2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid.
What is the SMILES notation for 2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid?
The canonical SMILES for 2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid is O=C(O)c1cc(S(=O)(=O)O)ccc1-c1ccc(S(=O)(=O)O)cc1C(=O)O.
What is the InChIKey of 2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid?
The InChIKey is WDKVZMWIKWPRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O10S2/c15-13(16)11-5-7(25(19,20)21)1-3-9(11)10-4-2-8(26(22,23)24)6-12(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 2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid?
2-(2-carboxy-4-sulfophenyl)-5-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 2-(2-carboxy-4-sulfophenyl)-5-sulfobenzoic acid is sourced from PubChem (CID 178078504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).