dimethyl 4-(methylsulfanyl)phenyl phosphate

• ChemBase ID: 127073
• Molecular Formular: C9H13O4PS
• Molecular Mass: 248.235881
• Monoisotopic Mass: 248.02721653
• SMILES: O=P(Oc1ccc(SC)cc1)(OC)OC
• Canonical SMILES: CSc1ccc(cc1)OP(=O)(OC)OC
• InChI: InChI=1S/C9H13O4PS/c1-11-14(10,12-2)13-8-4-6-9(15-3)7-5-8/h4-7H,1-3H3
• InChIKey: BUDNNLHZOCBLAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl 4-(methylsulfanyl)phenyl phosphate
• IUPAC Traditional name: dimethyl 4-(methylsulfanyl)phenyl phosphate
• Synonyms: Phosphoric acid; dimethyl 4-(methylthio)phenyl ester; Dimethyl 4-(methylthio)phenyl phosphate

Database IDs

• CAS Number: 3254-63-5
• PubChem SID: 162221396
• PubChem CID: 18621
• Chemspider ID: 17587
• Wikipedia Title: Dimethyl_4-(methylthio)phenyl_phosphate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3999538
• LogD (pH = 7.4): 2.3999538
• Log P: 2.3999538
• Molar Refractivity: 60.6353 cm^3
• Polarizability: 24.285404 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true