4-methoxyphenyl methanesulfonate

• ChemBase ID: 75795
• Molecular Formular: C8H10O4S
• Molecular Mass: 202.2276
• Monoisotopic Mass: 202.0299798
• SMILES: O=S(=O)(Oc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)OS(=O)(=O)C
• InChI: InChI=1S/C8H10O4S/c1-11-7-3-5-8(6-4-7)12-13(2,9)10/h3-6H,1-2H3
• InChIKey: BZKNVCHUULQHAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxyphenyl methanesulfonate
• IUPAC Traditional name: 4-methoxyphenyl methanesulfonate
• Synonyms: 4-Methoxyphenyl mesylate; 4-[(Methylsulphonyl)oxy]anisole; 4-Methoxyphenyl methylsulphonate

Database IDs

• CAS Number: 19013-30-0
• MDL Number: MFCD01231360
• PubChem SID: 162040713
• PubChem CID: 1722123

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.91787434
• LogD (pH = 7.4): 0.91787434
• Log P: 0.91787434
• Molar Refractivity: 47.2546 cm^3
• Polarizability: 19.586641 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant