5-(azetidine-1-sulfonyl)-2-chlorobenzoic acid

• ChemBase ID: 234823
• Molecular Formular: C10H10ClNO4S
• Molecular Mass: 275.7087
• Monoisotopic Mass: 275.00190649
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)N1CCC1
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(=O)(=O)N1CCC1
• InChI: InChI=1S/C10H10ClNO4S/c11-9-3-2-7(6-8(9)10(13)14)17(15,16)12-4-1-5-12/h2-3,6H,1,4-5H2,(H,13,14)
• InChIKey: IHNFRVXFWWBLJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azetidine-1-sulfonyl)-2-chlorobenzoic acid
• IUPAC Traditional name: 5-(azetidine-1-sulfonyl)-2-chlorobenzoic acid
• Synonyms: 5-(azetidine-1-sulfonyl)-2-chlorobenzoic acid

Database IDs

• MDL Number: MFCD09041674
• PubChem SID: 164290733
• PubChem CID: 16768160

CALCULATED PROPERTIES

• Acid pKa: 2.7408903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5151055
• LogD (pH = 7.4): -2.3217041
• Log P: 1.176691
• Molar Refractivity: 62.9667 cm^3
• Polarizability: 24.797234 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.477

Product Information

• Purity: 95%