4-(2-carboxyphenyl)sulfonyl-3-nitrobenzoic acid

C14H9NO8S — CID 3308292

IUPAC4-(2-carboxyphenyl)sulfonyl-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccccc2C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H9NO8S/c16-13(17)8-5-6-12(10(7-8)15(20)21)24(22,23)11-4-2-1-3-9(11)14(18)19/h1-7H,(H,16,17)(H,18,19)
InChIKeyLYRIMMZBEXVPMO-UHFFFAOYSA-N
MW351.29 g/mol
LogP1.82
Rot. Bonds5

About 4-(2-carboxyphenyl)sulfonyl-3-nitrobenzoic acid

4-(2-carboxyphenyl)sulfonyl-3-nitrobenzoic acid (PubChem CID 3308292) has the molecular formula C14H9NO8S and a molecular weight of 351.29 g/mol. Its IUPAC name is 4-(2-carboxyphenyl)sulfonyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(2-carboxyphenyl)sulfonyl-3-nitrobenzoic acid
PubChem CID3308292
Molecular FormulaC14H9NO8S
Molecular Weight351.29 g/mol
Exact Mass351.00
IUPAC Name4-(2-carboxyphenyl)sulfonyl-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccccc2C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H9NO8S/c16-13(17)8-5-6-12(10(7-8)15(20)21)24(22,23)11-4-2-1-3-9(11)14(18)19/h1-7H,(H,16,17)(H,18,19)
InChIKeyLYRIMMZBEXVPMO-UHFFFAOYSA-N
XLogP1.82
TPSA151.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyphenyl)sulfonyl-3-nitrobenzoic acid?
The IUPAC name of 4-(2-carboxyphenyl)sulfonyl-3-nitrobenzoic acid (CID 3308292) is 4-(2-carboxyphenyl)sulfonyl-3-nitrobenzoic acid.
What is the SMILES notation for 4-(2-carboxyphenyl)sulfonyl-3-nitrobenzoic acid?
The canonical SMILES for 4-(2-carboxyphenyl)sulfonyl-3-nitrobenzoic acid is O=C(O)c1ccc(S(=O)(=O)c2ccccc2C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-carboxyphenyl)sulfonyl-3-nitrobenzoic acid?
The InChIKey is LYRIMMZBEXVPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO8S/c16-13(17)8-5-6-12(10(7-8)15(20)21)24(22,23)11-4-2-1-3-9(11)14(18)19/h1-7H,(H,16,17)(H,18,19).
What are the key properties of 4-(2-carboxyphenyl)sulfonyl-3-nitrobenzoic acid?
4-(2-carboxyphenyl)sulfonyl-3-nitrobenzoic acid has a molecular weight of 351.29 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyphenyl)sulfonyl-3-nitrobenzoic acid is sourced from PubChem (CID 3308292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).