3-(2-aminoethanesulfonyl)prop-1-yne hydrochloride

• ChemBase ID: 248612
• Molecular Formular: C5H10ClNO2S
• Molecular Mass: 183.6564
• Monoisotopic Mass: 183.01207725
• SMILES: S(=O)(=O)(CCN)CC#C.Cl
• Canonical SMILES: NCCS(=O)(=O)CC#C.Cl
• InChI: InChI=1S/C5H9NO2S.ClH/c1-2-4-9(7,8)5-3-6;/h1H,3-6H2;1H
• InChIKey: OIDJBOIGRUDPOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethanesulfonyl)prop-1-yne hydrochloride
• IUPAC Traditional name: 3-(2-aminoethanesulfonyl)prop-1-yne hydrochloride
• Synonyms: 3-(2-aminoethanesulfonyl)prop-1-yne hydrochloride

Database IDs

• PubChem SID: 164304522
• PubChem CID: 71758540

CALCULATED PROPERTIES

• Acid pKa: 16.248795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.1604185
• LogD (pH = 7.4): -2.505682
• Log P: -1.5654941
• Molar Refractivity: 35.4834 cm^3
• Polarizability: 14.5791445 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): -1.042

Product Information

• Purity: 95%