4-[4-(propan-2-yloxy)benzenesulfonyl]phenol

• ChemBase ID: 294520
• Molecular Formular: C15H16O4S
• Molecular Mass: 292.35014
• Monoisotopic Mass: 292.07692999
• SMILES: Oc1ccc(S(=O)(=O)c2ccc(OC(C)C)cc2)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O)C
• InChI: InChI=1S/C15H16O4S/c1-11(2)19-13-5-9-15(10-6-13)20(17,18)14-7-3-12(16)4-8-14/h3-11,16H,1-2H3
• InChIKey: ZTILAOCGFRDHBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(propan-2-yloxy)benzenesulfonyl]phenol
• IUPAC Traditional name: 4-(4-isopropoxybenzenesulfonyl)phenol
• Synonyms: 4-((4-Isopropoxyphenyl)sulfonyl)phenol

Database IDs

• CAS Number: 95235-30-6
• MDL Number: MFCD01861244
• PubChem SID: 180680051
• PubChem CID: 9904141

CALCULATED PROPERTIES

• Acid pKa: 7.7195125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2376335
• LogD (pH = 7.4): 3.0716908
• Log P: 3.2402267
• Molar Refractivity: 77.2017 cm^3
• Polarizability: 31.188885 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%