2-(4-nitrophenyl)sulfonylbenzoic acid

C13H9NO6S — CID 757521

IUPAC2-(4-nitrophenyl)sulfonylbenzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO6S/c15-13(16)11-3-1-2-4-12(11)21(19,20)10-7-5-9(6-8-10)14(17)18/h1-8H,(H,15,16)
InChIKeyLVXCTZCKNXERGZ-UHFFFAOYSA-N
MW307.28 g/mol
LogP2.13
Rot. Bonds4

About 2-(4-nitrophenyl)sulfonylbenzoic acid

2-(4-nitrophenyl)sulfonylbenzoic acid (PubChem CID 757521) has the molecular formula C13H9NO6S and a molecular weight of 307.28 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfonylbenzoic acid
PubChem CID757521
Molecular FormulaC13H9NO6S
Molecular Weight307.28 g/mol
Exact Mass307.02
IUPAC Name2-(4-nitrophenyl)sulfonylbenzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO6S/c15-13(16)11-3-1-2-4-12(11)21(19,20)10-7-5-9(6-8-10)14(17)18/h1-8H,(H,15,16)
InChIKeyLVXCTZCKNXERGZ-UHFFFAOYSA-N
XLogP2.13
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(4-nitrophenyl)sulfonylbenzoic acid?
The IUPAC name of 2-(4-nitrophenyl)sulfonylbenzoic acid (CID 757521) is 2-(4-nitrophenyl)sulfonylbenzoic acid.
What is the SMILES notation for 2-(4-nitrophenyl)sulfonylbenzoic acid?
The canonical SMILES for 2-(4-nitrophenyl)sulfonylbenzoic acid is O=C(O)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfonylbenzoic acid?
The InChIKey is LVXCTZCKNXERGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO6S/c15-13(16)11-3-1-2-4-12(11)21(19,20)10-7-5-9(6-8-10)14(17)18/h1-8H,(H,15,16).
What are the key properties of 2-(4-nitrophenyl)sulfonylbenzoic acid?
2-(4-nitrophenyl)sulfonylbenzoic acid has a molecular weight of 307.28 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfonylbenzoic acid is sourced from PubChem (CID 757521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).