3,4-dicarboxy-2-(2-sulfophenyl)benzenesulfonate

C14H9O10S2- — CID 22352749

IUPAC3,4-dicarboxy-2-(2-sulfophenyl)benzenesulfonate
SMILESO=C(O)c1ccc(S(=O)(=O)[O-])c(-c2ccccc2S(=O)(=O)O)c1C(=O)O
InChIInChI=1S/C14H10O10S2/c15-13(16)8-5-6-10(26(22,23)24)11(12(8)14(17)18)7-3-1-2-4-9(7)25(19,20)21/h1-6H,(H,15,16)(H,17,18)(H,19,20,21)(H,22,23,24)/p-1
InChIKeyOYJGYKYLCVMSFW-UHFFFAOYSA-M
MW401.35 g/mol
LogP0.90
Rot. Bonds5

About 3,4-dicarboxy-2-(2-sulfophenyl)benzenesulfonate

3,4-dicarboxy-2-(2-sulfophenyl)benzenesulfonate (PubChem CID 22352749) has the molecular formula C14H9O10S2- and a molecular weight of 401.35 g/mol. Its IUPAC name is 3,4-dicarboxy-2-(2-sulfophenyl)benzenesulfonate.

Molecular Properties

Compound Name3,4-dicarboxy-2-(2-sulfophenyl)benzenesulfonate
PubChem CID22352749
Molecular FormulaC14H9O10S2-
Molecular Weight401.35 g/mol
Exact Mass400.96
IUPAC Name3,4-dicarboxy-2-(2-sulfophenyl)benzenesulfonate
SMILESO=C(O)c1ccc(S(=O)(=O)[O-])c(-c2ccccc2S(=O)(=O)O)c1C(=O)O
InChIInChI=1S/C14H10O10S2/c15-13(16)8-5-6-10(26(22,23)24)11(12(8)14(17)18)7-3-1-2-4-9(7)25(19,20)21/h1-6H,(H,15,16)(H,17,18)(H,19,20,21)(H,22,23,24)/p-1
InChIKeyOYJGYKYLCVMSFW-UHFFFAOYSA-M
XLogP0.90
TPSA186.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-sulfophenyl)phthalic acid
CID 18004376
4-sulfobenzene-1,2,3-tricarboxylic acid
CID 19039262
9,10-dioxo-2-sulfoanthracene-1-carboxylic acid
CID 154171939
3-bromo-4-sulfophthalic acid
CID 151393529
3-sulfophthalic acid;4-sulfophthalic acid
CID 87531237
lithium;2-sulfobenzoic acid;chloride
CID 87872456
2-amino-6-oxo-4-(2-sulfophenyl)-1H-pyridine-3,5-dicarboxylic acid
CID 169405007
sodium 2-carboxy-9,10-dioxoanthracene-1-sulfonate
CID 23701853
azulene-1-sulfonic acid
CID 159727462
4-diazenyl-3-(9,10-dioxo-2-sulfoanthracen-1-yl)-2-hydroxybenzoic acid
CID 16657104
benzoic acid;2-sulfobenzoic acid
CID 88764691
sodium;hydrogen sulfate;phthalic acid
CID 161196776

Frequently Asked Questions

What is the IUPAC name of 3,4-dicarboxy-2-(2-sulfophenyl)benzenesulfonate?
The IUPAC name of 3,4-dicarboxy-2-(2-sulfophenyl)benzenesulfonate (CID 22352749) is 3,4-dicarboxy-2-(2-sulfophenyl)benzenesulfonate.
What is the SMILES notation for 3,4-dicarboxy-2-(2-sulfophenyl)benzenesulfonate?
The canonical SMILES for 3,4-dicarboxy-2-(2-sulfophenyl)benzenesulfonate is O=C(O)c1ccc(S(=O)(=O)[O-])c(-c2ccccc2S(=O)(=O)O)c1C(=O)O.
What is the InChIKey of 3,4-dicarboxy-2-(2-sulfophenyl)benzenesulfonate?
The InChIKey is OYJGYKYLCVMSFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10O10S2/c15-13(16)8-5-6-10(26(22,23)24)11(12(8)14(17)18)7-3-1-2-4-9(7)25(19,20)21/h1-6H,(H,15,16)(H,17,18)(H,19,20,21)(H,22,23,24)/p-1.
What are the key properties of 3,4-dicarboxy-2-(2-sulfophenyl)benzenesulfonate?
3,4-dicarboxy-2-(2-sulfophenyl)benzenesulfonate has a molecular weight of 401.35 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dicarboxy-2-(2-sulfophenyl)benzenesulfonate is sourced from PubChem (CID 22352749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).