methyl 2-{[4-(chlorosulfonyl)butyl]amino}benzoate

• ChemBase ID: 71747
• Molecular Formular: C12H16ClNO4S
• Molecular Mass: 305.77774
• Monoisotopic Mass: 305.04885668
• SMILES: c1ccc(c(c1)NCCCCS(=O)(=O)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccccc1NCCCCS(=O)(=O)Cl
• InChI: InChI=1S/C12H16ClNO4S/c1-18-12(15)10-6-2-3-7-11(10)14-8-4-5-9-19(13,16)17/h2-3,6-7,14H,4-5,8-9H2,1H3
• InChIKey: OQRQZIZHFDUDGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[4-(chlorosulfonyl)butyl]amino}benzoate
• IUPAC Traditional name: methyl 2-{[4-(chlorosulfonyl)butyl]amino}benzoate
• Synonyms: Methyl 2-{[4-(chlorosulfonyl)butyl]amino}benzoate

Database IDs

• PubChem SID: 162103696
• PubChem CID: 53371451

CALCULATED PROPERTIES

• Acid pKa: 18.489668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4622698
• LogD (pH = 7.4): 2.4625072
• Log P: 2.4625103
• Molar Refractivity: 76.0451 cm^3
• Polarizability: 29.413324 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT