4-[(2-hydroxy-6-nitrophenyl)sulfamoyl]butanoic acid

C10H12N2O7S — CID 107681703

IUPAC4-[(2-hydroxy-6-nitrophenyl)sulfamoyl]butanoic acid
SMILESO=C(O)CCCS(=O)(=O)Nc1c(O)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O7S/c13-8-4-1-3-7(12(16)17)10(8)11-20(18,19)6-2-5-9(14)15/h1,3-4,11,13H,2,5-6H2,(H,14,15)
InChIKeyNQHJMFMVSQHSLH-UHFFFAOYSA-N
MW304.28 g/mol
LogP0.91
Rot. Bonds7

About 4-[(2-hydroxy-6-nitrophenyl)sulfamoyl]butanoic acid

4-[(2-hydroxy-6-nitrophenyl)sulfamoyl]butanoic acid (PubChem CID 107681703) has the molecular formula C10H12N2O7S and a molecular weight of 304.28 g/mol. Its IUPAC name is 4-[(2-hydroxy-6-nitrophenyl)sulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[(2-hydroxy-6-nitrophenyl)sulfamoyl]butanoic acid
PubChem CID107681703
Molecular FormulaC10H12N2O7S
Molecular Weight304.28 g/mol
Exact Mass304.04
IUPAC Name4-[(2-hydroxy-6-nitrophenyl)sulfamoyl]butanoic acid
SMILESO=C(O)CCCS(=O)(=O)Nc1c(O)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O7S/c13-8-4-1-3-7(12(16)17)10(8)11-20(18,19)6-2-5-9(14)15/h1,3-4,11,13H,2,5-6H2,(H,14,15)
InChIKeyNQHJMFMVSQHSLH-UHFFFAOYSA-N
XLogP0.91
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 50.91
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

1-bromo-N-(2-hydroxy-6-nitrophenyl)methanesulfonamide
CID 107681657
N-(2-hydroxy-6-nitrophenyl)-3,3-dimethylbutane-1-sulfonamide
CID 107681575
1-hydroxy-3-nitro-2-(sulfamoylamino)benzene
CID 107681501
4-[(2,4-dimethyl-5-nitrophenyl)sulfamoyl]butanoic acid
CID 104757308
4-[(2-bromo-4-methyl-5-nitrophenyl)sulfamoyl]butanoic acid
CID 104814757
4-[(2-methyl-4-nitrophenyl)sulfamoyl]butanoic acid
CID 43712843
4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid
CID 62021246
5-ethyl-N-(2-hydroxy-6-nitrophenyl)thiophene-2-sulfonamide
CID 107681550
4-chloro-N-(2-hydroxy-6-nitrophenyl)butanamide
CID 107679551
6-(2-chloro-6-nitroanilino)hexanoic acid
CID 17174843
N-(2-hydroxy-6-nitrophenyl)-3-phenylpropanamide
CID 107681392
4-[(2-methylphenyl)sulfamoyl]butanoic acid
CID 28513713

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-6-nitrophenyl)sulfamoyl]butanoic acid?
The IUPAC name of 4-[(2-hydroxy-6-nitrophenyl)sulfamoyl]butanoic acid (CID 107681703) is 4-[(2-hydroxy-6-nitrophenyl)sulfamoyl]butanoic acid.
What is the SMILES notation for 4-[(2-hydroxy-6-nitrophenyl)sulfamoyl]butanoic acid?
The canonical SMILES for 4-[(2-hydroxy-6-nitrophenyl)sulfamoyl]butanoic acid is O=C(O)CCCS(=O)(=O)Nc1c(O)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-hydroxy-6-nitrophenyl)sulfamoyl]butanoic acid?
The InChIKey is NQHJMFMVSQHSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O7S/c13-8-4-1-3-7(12(16)17)10(8)11-20(18,19)6-2-5-9(14)15/h1,3-4,11,13H,2,5-6H2,(H,14,15).
What are the key properties of 4-[(2-hydroxy-6-nitrophenyl)sulfamoyl]butanoic acid?
4-[(2-hydroxy-6-nitrophenyl)sulfamoyl]butanoic acid has a molecular weight of 304.28 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-6-nitrophenyl)sulfamoyl]butanoic acid is sourced from PubChem (CID 107681703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).