3-[(4-methanesulfonylphenyl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran

• ChemBase ID: 408281
• Molecular Formular: C18H20O4S
• Molecular Mass: 332.414
• Monoisotopic Mass: 332.10823012
• SMILES: S(=O)(=O)(c1ccc(CC2Cc3c(OC2)c(OC)ccc3)cc1)C
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H20O4S/c1-21-17-5-3-4-15-11-14(12-22-18(15)17)10-13-6-8-16(9-7-13)23(2,19)20/h3-9,14H,10-12H2,1-2H3
• InChIKey: FOGSJCYUUXBJIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methanesulfonylphenyl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran
• IUPAC Traditional name: 3-[(4-methanesulfonylphenyl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran
• Synonyms: 8-methoxy-3-[4-(methylsulfonyl)benzyl]chromane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.71374
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9260144
• LogD (pH = 7.4): 2.9260144
• Log P: 2.9260144
• Molar Refractivity: 90.0662 cm^3
• Polarizability: 35.58009 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -4.08
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4