4-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-hydroxybenzoic acid

C13H9ClN2O7S — CID 108783441

IUPAC4-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-hydroxybenzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(O)c1
InChIInChI=1S/C13H9ClN2O7S/c14-9-3-2-8(6-11(9)16(20)21)24(22,23)15-10-4-1-7(13(18)19)5-12(10)17/h1-6,15,17H,(H,18,19)
InChIKeySHHQGMKNGXSFQP-UHFFFAOYSA-N
MW372.74 g/mol
LogP2.45
Rot. Bonds5

About 4-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-hydroxybenzoic acid

4-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-hydroxybenzoic acid (PubChem CID 108783441) has the molecular formula C13H9ClN2O7S and a molecular weight of 372.74 g/mol. Its IUPAC name is 4-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-hydroxybenzoic acid
PubChem CID108783441
Molecular FormulaC13H9ClN2O7S
Molecular Weight372.74 g/mol
Exact Mass371.98
IUPAC Name4-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-hydroxybenzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(O)c1
InChIInChI=1S/C13H9ClN2O7S/c14-9-3-2-8(6-11(9)16(20)21)24(22,23)15-10-4-1-7(13(18)19)5-12(10)17/h1-6,15,17H,(H,18,19)
InChIKeySHHQGMKNGXSFQP-UHFFFAOYSA-N
XLogP2.45
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.74
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(2-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 75401780
4-[(4-fluorophenyl)sulfonylamino]-3-hydroxybenzoic acid
CID 60827855
N-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide
CID 4270377
3-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoic acid
CID 108783656
N-(4-bromo-2-fluorophenyl)-4-chloro-3-nitrobenzenesulfonamide
CID 26969862
5-chloro-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-phenylbenzamide
CID 10183406
4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
CID 7593889
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
4-chloro-3-nitro-N-piperidin-1-ylbenzenesulfonamide
CID 83014231
4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid
CID 162263157
4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide
CID 107865153

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-hydroxybenzoic acid?
The IUPAC name of 4-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-hydroxybenzoic acid (CID 108783441) is 4-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-hydroxybenzoic acid is O=C(O)c1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(O)c1.
What is the InChIKey of 4-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-hydroxybenzoic acid?
The InChIKey is SHHQGMKNGXSFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O7S/c14-9-3-2-8(6-11(9)16(20)21)24(22,23)15-10-4-1-7(13(18)19)5-12(10)17/h1-6,15,17H,(H,18,19).
What are the key properties of 4-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-hydroxybenzoic acid?
4-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-hydroxybenzoic acid has a molecular weight of 372.74 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-hydroxybenzoic acid is sourced from PubChem (CID 108783441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).