2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid

C13H10N2O7S — CID 3768669

IUPAC2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O7S/c16-12-6-5-8(7-11(12)15(19)20)23(21,22)14-10-4-2-1-3-9(10)13(17)18/h1-7,14,16H,(H,17,18)
InChIKeyKJEWEPKDQIOROF-UHFFFAOYSA-N
MW338.30 g/mol
LogP1.80
Rot. Bonds5

About 2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid

2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid (PubChem CID 3768669) has the molecular formula C13H10N2O7S and a molecular weight of 338.30 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid
PubChem CID3768669
Molecular FormulaC13H10N2O7S
Molecular Weight338.30 g/mol
Exact Mass338.02
IUPAC Name2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O7S/c16-12-6-5-8(7-11(12)15(19)20)23(21,22)14-10-4-2-1-3-9(10)13(17)18/h1-7,14,16H,(H,17,18)
InChIKeyKJEWEPKDQIOROF-UHFFFAOYSA-N
XLogP1.80
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 51.80
H-Bond Donors ≤ 53
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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Related Compounds

2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide
CID 43012060
2-[[4-(4-aminophenyl)-3-nitrophenyl]sulfonylamino]benzoic acid
CID 54444291
4-hydroxy-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide
CID 31579159
2-[[4-[(2Z)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 135881855
2-[[3-[(2-nitrophenyl)sulfonylamino]phenyl]sulfonylamino]benzoic acid
CID 4830628
2-[[4-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 6140567
N-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide
CID 4270377
2-[[4-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 6051879
2-[[4-[2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 4854177
2-[(4-carboxyphenyl)sulfonylamino]benzoic acid
CID 763907
N-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 31579190
2-[[3-(2-hydroxyphenyl)phenyl]sulfonylamino]benzoic acid
CID 162219143

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid (CID 3768669) is 2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid is O=C(O)c1ccccc1NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid?
The InChIKey is KJEWEPKDQIOROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O7S/c16-12-6-5-8(7-11(12)15(19)20)23(21,22)14-10-4-2-1-3-9(10)13(17)18/h1-7,14,16H,(H,17,18).
What are the key properties of 2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid?
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid has a molecular weight of 338.30 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 3768669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).