2-{4-[(3,4-dichlorophenyl)methoxy]phenyl}ethyl methanesulfonate

• ChemBase ID: 167046
• Molecular Formular: C16H16Cl2O4S
• Molecular Mass: 375.26684
• Monoisotopic Mass: 374.01463535
• SMILES: c1(c(cc(cc1)COc1ccc(cc1)CCOS(=O)(=O)C)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)COc1ccc(cc1)CCOS(=O)(=O)C
• InChI: InChI=1S/C16H16Cl2O4S/c1-23(19,20)22-9-8-12-2-5-14(6-3-12)21-11-13-4-7-15(17)16(18)10-13/h2-7,10H,8-9,11H2,1H3
• InChIKey: DMDKUUBCBOPAQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3,4-dichlorophenyl)methoxy]phenyl}ethyl methanesulfonate
• IUPAC Traditional name: 2-{4-[(3,4-dichlorophenyl)methoxy]phenyl}ethyl methanesulfonate
• Synonyms: 4-[(3,4-Dichlorophenyl)methoxy]benzeneethanol 1-Methanesulfonate; 2-[4-(3,4-Dichlorobenzyloxy)phenyl]ethyl Methanesulfonate; 2-[4-(3,4-Dichlorobenzyloxy)-phenylethyl Methanesulfonate, Technical Grade

Database IDs

• CAS Number: 188928-10-1
• PubChem SID: 162261179
• PubChem CID: 4572326

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2056127
• LogD (pH = 7.4): 4.2056127
• Log P: 4.2056127
• Molar Refractivity: 91.0668 cm^3
• Polarizability: 36.65521 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid