3-(benzenesulfonyl)propan-1-amine hydrochloride

• ChemBase ID: 51139
• Molecular Formular: C9H14ClNO2S
• Molecular Mass: 235.73096
• Monoisotopic Mass: 235.04337737
• SMILES: S(=O)(=O)(c1ccccc1)CCCN.Cl
• Canonical SMILES: NCCCS(=O)(=O)c1ccccc1.Cl
• InChI: InChI=1S/C9H13NO2S.ClH/c10-7-4-8-13(11,12)9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8,10H2;1H
• InChIKey: NRQOXYYYKSXJAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzenesulfonyl)propan-1-amine hydrochloride
• IUPAC Traditional name: 3-(benzenesulfonyl)propan-1-amine hydrochloride
• Synonyms: 3-Benzenesulfonylpropylamine hydrochloride; 3-benzenesulphonylpropylamine hydrochloride

Database IDs

• CAS Number: 98510-51-1
• MDL Number: MFCD03840164
• PubChem SID: 162055902
• PubChem CID: 17749889

CALCULATED PROPERTIES

• Acid pKa: 19.911459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7451441
• LogD (pH = 7.4): -1.7078545
• Log P: 0.2287195
• Molar Refractivity: 52.7938 cm^3
• Polarizability: 21.513826 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%