3-(4-sulfamoylphenyl)propanoic acid

• ChemBase ID: 5783
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: c1(ccc(cc1)CCC(=O)O)S(=O)(=O)N
• Canonical SMILES: OC(=O)CCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)(H2,10,13,14)
• InChIKey: JUEONDBIBADVGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-sulfamoylphenyl)propanoic acid
• IUPAC Traditional name: 3-(4-sulfamoylphenyl)propanoic acid
• Synonyms: 3-(4-Sulfamoyl-phenyl)-propionic acid; 3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID; 4-(Aminosulphonyl)hydrocinnamic acid; 4-(2-Carboxyethyl)benzenesulphonamide; 3-[4-(Sulphamoyl)phenyl]propanoic acid 95%; 3-(4-sulfamoylphenyl)propanoic acid

Database IDs

• CAS Number: 90610-69-8
• MDL Number: MFCD06659895
• PubChem SID: 99444627; 160969210
• PubChem CID: 3161908

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4286182
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3985969
• LogD (pH = 7.4): -2.7344847
• Log P: 0.66159356
• Molar Refractivity: 54.1245 cm^3
• Polarizability: 21.729914 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.61
• LOG S: -1.97
• Solubility (Water): 2.46e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 164-166°C
• Hydrophobicity(logP): 0.066

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%

DETAILS

DrugBank - DB08156

Drug information: experimental