2-[(3-nitrophenyl)sulfonylamino]benzoic acid

C13H10N2O6S — CID 3858085

IUPAC2-[(3-nitrophenyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O6S/c16-13(17)11-6-1-2-7-12(11)14-22(20,21)10-5-3-4-9(8-10)15(18)19/h1-8,14H,(H,16,17)
InChIKeyBKUNPQRMDNFZLI-UHFFFAOYSA-N
MW322.30 g/mol
LogP2.09
Rot. Bonds5

About 2-[(3-nitrophenyl)sulfonylamino]benzoic acid

2-[(3-nitrophenyl)sulfonylamino]benzoic acid (PubChem CID 3858085) has the molecular formula C13H10N2O6S and a molecular weight of 322.30 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[(3-nitrophenyl)sulfonylamino]benzoic acid
PubChem CID3858085
Molecular FormulaC13H10N2O6S
Molecular Weight322.30 g/mol
Exact Mass322.03
IUPAC Name2-[(3-nitrophenyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O6S/c16-13(17)11-6-1-2-7-12(11)14-22(20,21)10-5-3-4-9(8-10)15(18)19/h1-8,14H,(H,16,17)
InChIKeyBKUNPQRMDNFZLI-UHFFFAOYSA-N
XLogP2.09
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 52.09
H-Bond Donors ≤ 52
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-[(3-nitrophenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[(3-nitrophenyl)sulfonylamino]benzoic acid (CID 3858085) is 2-[(3-nitrophenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[(3-nitrophenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[(3-nitrophenyl)sulfonylamino]benzoic acid is O=C(O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-nitrophenyl)sulfonylamino]benzoic acid?
The InChIKey is BKUNPQRMDNFZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O6S/c16-13(17)11-6-1-2-7-12(11)14-22(20,21)10-5-3-4-9(8-10)15(18)19/h1-8,14H,(H,16,17).
What are the key properties of 2-[(3-nitrophenyl)sulfonylamino]benzoic acid?
2-[(3-nitrophenyl)sulfonylamino]benzoic acid has a molecular weight of 322.30 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 3858085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).