[4-(methanesulfonylmethyl)oxan-4-yl]methanamine hydrochloride

• ChemBase ID: 243872
• Molecular Formular: C8H18ClNO3S
• Molecular Mass: 243.75142
• Monoisotopic Mass: 243.06959212
• SMILES: S(=O)(=O)(CC1(CN)CCOCC1)C.Cl
• Canonical SMILES: NCC1(CCOCC1)CS(=O)(=O)C.Cl
• InChI: InChI=1S/C8H17NO3S.ClH/c1-13(10,11)7-8(6-9)2-4-12-5-3-8;/h2-7,9H2,1H3;1H
• InChIKey: BXIGYOQDPYRNGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(methanesulfonylmethyl)oxan-4-yl]methanamine hydrochloride
• IUPAC Traditional name: [4-(methanesulfonylmethyl)oxan-4-yl]methanamine hydrochloride
• Synonyms: [4-(methanesulfonylmethyl)oxan-4-yl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD22628395
• PubChem SID: 164299782
• PubChem CID: 71757364

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.6573462
• LogD (pH = 7.4): -3.3900204
• Log P: -1.7366477
• Molar Refractivity: 51.5738 cm^3
• Polarizability: 21.170586 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.681

Product Information

• Purity: 95%