3-chloro-N-(3-methoxypropyl)benzene-1-sulfonamide

• ChemBase ID: 250947
• Molecular Formular: C10H14ClNO3S
• Molecular Mass: 263.74106
• Monoisotopic Mass: 263.03829199
• SMILES: S(=O)(=O)(c1cc(Cl)ccc1)NCCCOC
• Canonical SMILES: COCCCNS(=O)(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C10H14ClNO3S/c1-15-7-3-6-12-16(13,14)10-5-2-4-9(11)8-10/h2,4-5,8,12H,3,6-7H2,1H3
• InChIKey: PPPCZLZXHVKIQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3-methoxypropyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-chloro-N-(3-methoxypropyl)benzenesulfonamide
• Synonyms: 3-chloro-N-(3-methoxypropyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD06357336
• PubChem SID: 164306857
• PubChem CID: 2507722

CALCULATED PROPERTIES

• Acid pKa: 9.477204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4199411
• LogD (pH = 7.4): 1.4167755
• Log P: 1.4199816
• Molar Refractivity: 63.8263 cm^3
• Polarizability: 25.599464 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.297

Product Information

• Purity: 95%