4-{[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]methyl}benzoic acid

• ChemBase ID: 12920
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: C1C(CS(=O)(=O)C1)NCc1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)CNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H15NO4S/c14-12(15)10-3-1-9(2-4-10)7-13-11-5-6-18(16,17)8-11/h1-4,11,13H,5-8H2,(H,14,15)
• InChIKey: MOJLIMGDPWKZAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]methyl}benzoic acid
• Synonyms: 4-[(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl-amino)-methyl]-benzoic acid

Database IDs

• MDL Number: MFCD01764693
• PubChem SID: 160976227
• PubChem CID: 2729878

CALCULATED PROPERTIES

• Acid pKa: 3.831034
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5001214
• LogD (pH = 7.4): -2.5575933
• Log P: -2.496855
• Molar Refractivity: 67.1132 cm^3
• Polarizability: 26.877882 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false