3-methoxypropane-1-sulfonyl chloride

• ChemBase ID: 270189
• Molecular Formular: C4H9ClO3S
• Molecular Mass: 172.63046
• Monoisotopic Mass: 171.99609283
• SMILES: S(=O)(=O)(Cl)CCCOC
• Canonical SMILES: COCCCS(=O)(=O)Cl
• InChI: InChI=1S/C4H9ClO3S/c1-8-3-2-4-9(5,6)7/h2-4H2,1H3
• InChIKey: QERBKLODENVLBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxypropane-1-sulfonyl chloride
• IUPAC Traditional name: 3-methoxypropane-1-sulfonyl chloride
• Synonyms: 3-methoxypropane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12783396
• PubChem SID: 164326099
• PubChem CID: 20242868

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.029803809
• LogD (pH = 7.4): -0.029803809
• Log P: -0.029803809
• Molar Refractivity: 36.1359 cm^3
• Polarizability: 15.031875 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.74

Product Information

• Purity: 95%; 98%