1-methoxy-2-(propane-1-sulfonyl)benzene

• ChemBase ID: 284815
• Molecular Formular: C10H14O3S
• Molecular Mass: 214.28136
• Monoisotopic Mass: 214.06636531
• SMILES: S(=O)(=O)(c1c(OC)cccc1)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ccccc1OC
• InChI: InChI=1S/C10H14O3S/c1-3-8-14(11,12)10-7-5-4-6-9(10)13-2/h4-7H,3,8H2,1-2H3
• InChIKey: IAOCQPNWADKMAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-2-(propane-1-sulfonyl)benzene
• IUPAC Traditional name: 1-methoxy-2-(propane-1-sulfonyl)benzene
• Synonyms: 1-methoxy-2-(propane-1-sulfonyl)benzene

Database IDs

• MDL Number: MFCD20502246
• PubChem SID: 180670346
• PubChem CID: 54596098

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6874026
• LogD (pH = 7.4): 1.6874026
• Log P: 1.6874026
• Molar Refractivity: 55.7144 cm^3
• Polarizability: 22.517021 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.484

Product Information

• Purity: 95%