3-(2-chloroethanesulfonyl)propanamide

• ChemBase ID: 234111
• Molecular Formular: C5H10ClNO3S
• Molecular Mass: 199.6558
• Monoisotopic Mass: 199.00699187
• SMILES: S(=O)(=O)(CCCl)CCC(=O)N
• Canonical SMILES: ClCCS(=O)(=O)CCC(=O)N
• InChI: InChI=1S/C5H10ClNO3S/c6-2-4-11(9,10)3-1-5(7)8/h1-4H2,(H2,7,8)
• InChIKey: XWTOTNHGSMIASZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroethanesulfonyl)propanamide
• IUPAC Traditional name: 3-(2-chloroethanesulfonyl)propanamide
• Synonyms: 3-[(2-chloroethyl)sulfonyl]propanamide

Database IDs

• CAS Number: 1562-40-9
• MDL Number: MFCD00181942
• PubChem SID: 164290021
• PubChem CID: 3852690

CALCULATED PROPERTIES

• Acid pKa: 14.83804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4240501
• LogD (pH = 7.4): -1.42405
• Log P: -1.42405
• Molar Refractivity: 41.9029 cm^3
• Polarizability: 17.356014 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -1.383

Product Information

• Purity: 95%