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

C13H10N2O7S — CID 3532905

IUPAC3-[(2-hydroxy-4-nitrophenyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2O)c1
InChIInChI=1S/C13H10N2O7S/c16-12-7-9(15(19)20)4-5-11(12)14-23(21,22)10-3-1-2-8(6-10)13(17)18/h1-7,14,16H,(H,17,18)
InChIKeyKGMJPGQYAZRDSB-UHFFFAOYSA-N
MW338.30 g/mol
LogP1.80
Rot. Bonds5

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

3-[(2-hydroxy-4-nitrophenyl)sulfamoyl]benzoic acid (PubChem CID 3532905) has the molecular formula C13H10N2O7S and a molecular weight of 338.30 g/mol. Its IUPAC name is 3-[(2-hydroxy-4-nitrophenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-hydroxy-4-nitrophenyl)sulfamoyl]benzoic acid
PubChem CID3532905
Molecular FormulaC13H10N2O7S
Molecular Weight338.30 g/mol
Exact Mass338.02
IUPAC Name3-[(2-hydroxy-4-nitrophenyl)sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2O)c1
InChIInChI=1S/C13H10N2O7S/c16-12-7-9(15(19)20)4-5-11(12)14-23(21,22)10-3-1-2-8(6-10)13(17)18/h1-7,14,16H,(H,17,18)
InChIKeyKGMJPGQYAZRDSB-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': 'catechol', 'substructure': 'N/A'}, {'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 3-[(2-hydroxy-4-nitrophenyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[(2-hydroxy-4-nitrophenyl)sulfamoyl]benzoic acid (CID 3532905) is 3-[(2-hydroxy-4-nitrophenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(2-hydroxy-4-nitrophenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[(2-hydroxy-4-nitrophenyl)sulfamoyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2O)c1.
What is the InChIKey of 3-[(2-hydroxy-4-nitrophenyl)sulfamoyl]benzoic acid?
The InChIKey is KGMJPGQYAZRDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O7S/c16-12-7-9(15(19)20)4-5-11(12)14-23(21,22)10-3-1-2-8(6-10)13(17)18/h1-7,14,16H,(H,17,18).
What are the key properties of 3-[(2-hydroxy-4-nitrophenyl)sulfamoyl]benzoic acid?
3-[(2-hydroxy-4-nitrophenyl)sulfamoyl]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 3-[(2-hydroxy-4-nitrophenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 3532905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).