3-[(carbamoylmethyl)sulfamoyl]benzoic acid

• ChemBase ID: 249684
• Molecular Formular: C9H10N2O5S
• Molecular Mass: 258.2511
• Monoisotopic Mass: 258.03104243
• SMILES: S(=O)(=O)(NCC(=O)N)c1cc(C(=O)O)ccc1
• Canonical SMILES: NC(=O)CNS(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C9H10N2O5S/c10-8(12)5-11-17(15,16)7-3-1-2-6(4-7)9(13)14/h1-4,11H,5H2,(H2,10,12)(H,13,14)
• InChIKey: OPIMWHAHDWKFAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(carbamoylmethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-(carbamoylmethylsulfamoyl)benzoic acid
• Synonyms: 3-{[(2-amino-2-oxoethyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD07323902
• PubChem SID: 164305594
• PubChem CID: 4962592

CALCULATED PROPERTIES

• Acid pKa: 3.7451923
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6235738
• LogD (pH = 7.4): -4.1557393
• Log P: -0.86842376
• Molar Refractivity: 58.2756 cm^3
• Polarizability: 23.025679 Å^3
• Polar Surface Area: 126.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): -0.0080

Product Information

• Purity: 95%