1-[benzenesulfonyl-cyclohexyl-(4-fluorophenyl)methyl]-4-fluorobenzene

C25H24F2O2S — CID 18457126

IUPAC1-[benzenesulfonyl-cyclohexyl-(4-fluorophenyl)methyl]-4-fluorobenzene
SMILESO=S(=O)(c1ccccc1)C(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C25H24F2O2S/c26-22-15-11-20(12-16-22)25(19-7-3-1-4-8-19,21-13-17-23(27)18-14-21)30(28,29)24-9-5-2-6-10-24/h2,5-6,9-19H,1,3-4,7-8H2
InChIKeyANZGGDMMKXLTEI-UHFFFAOYSA-N
MW426.53 g/mol
LogP6.26
Rot. Bonds5

About 1-[benzenesulfonyl-cyclohexyl-(4-fluorophenyl)methyl]-4-fluorobenzene

1-[benzenesulfonyl-cyclohexyl-(4-fluorophenyl)methyl]-4-fluorobenzene (PubChem CID 18457126) has the molecular formula C25H24F2O2S and a molecular weight of 426.53 g/mol. Its IUPAC name is 1-[benzenesulfonyl-cyclohexyl-(4-fluorophenyl)methyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[benzenesulfonyl-cyclohexyl-(4-fluorophenyl)methyl]-4-fluorobenzene
PubChem CID18457126
Molecular FormulaC25H24F2O2S
Molecular Weight426.53 g/mol
Exact Mass426.15
IUPAC Name1-[benzenesulfonyl-cyclohexyl-(4-fluorophenyl)methyl]-4-fluorobenzene
SMILESO=S(=O)(c1ccccc1)C(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C25H24F2O2S/c26-22-15-11-20(12-16-22)25(19-7-3-1-4-8-19,21-13-17-23(27)18-14-21)30(28,29)24-9-5-2-6-10-24/h2,5-6,9-19H,1,3-4,7-8H2
InChIKeyANZGGDMMKXLTEI-UHFFFAOYSA-N
XLogP6.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.53
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-Fluorophenyl)-2-[4-(methylsulfonyl)phenyl]benzene
CID 9905412
1,2-Difluoro-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)benzene
CID 10546567
1,2-Difluoro-4-(3,4-dimethylphenyl)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10595453
1,2-Difluoro-4-[2-(4-methanesulfonyl-phenyl)-cyclopent-1-enyl]-benzene
CID 10664448
1,2-Difluoro-4-(4-fluoro-3-methylphenyl)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10809519
1,2-Difluoro-4-(4-methylphenyl)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10832238
(E)-2,4-difluoro-1-(4-(phenylsulfonyl)styryl)benzene
CID 16739334
2,4-Difluoro-1-(4-(phenylsulfonyl)phenethyl)benzene
CID 21099424
US9771320, Example 7
CID 118212311
[2-(Benzenesulfonyl)-1-phenylethenyl]benzene
CID 822356
p,p'-Dicumylsulfone
CID 93843
(4-tert-Butylphenyl)diphenylsulfonium triflate
CID 2783197

Frequently Asked Questions

What is the IUPAC name of 1-[benzenesulfonyl-cyclohexyl-(4-fluorophenyl)methyl]-4-fluorobenzene?
The IUPAC name of 1-[benzenesulfonyl-cyclohexyl-(4-fluorophenyl)methyl]-4-fluorobenzene (CID 18457126) is 1-[benzenesulfonyl-cyclohexyl-(4-fluorophenyl)methyl]-4-fluorobenzene.
What is the SMILES notation for 1-[benzenesulfonyl-cyclohexyl-(4-fluorophenyl)methyl]-4-fluorobenzene?
The canonical SMILES for 1-[benzenesulfonyl-cyclohexyl-(4-fluorophenyl)methyl]-4-fluorobenzene is O=S(=O)(c1ccccc1)C(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCCCC1.
What is the InChIKey of 1-[benzenesulfonyl-cyclohexyl-(4-fluorophenyl)methyl]-4-fluorobenzene?
The InChIKey is ANZGGDMMKXLTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2O2S/c26-22-15-11-20(12-16-22)25(19-7-3-1-4-8-19,21-13-17-23(27)18-14-21)30(28,29)24-9-5-2-6-10-24/h2,5-6,9-19H,1,3-4,7-8H2.
What are the key properties of 1-[benzenesulfonyl-cyclohexyl-(4-fluorophenyl)methyl]-4-fluorobenzene?
1-[benzenesulfonyl-cyclohexyl-(4-fluorophenyl)methyl]-4-fluorobenzene has a molecular weight of 426.53 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzenesulfonyl-cyclohexyl-(4-fluorophenyl)methyl]-4-fluorobenzene is sourced from PubChem (CID 18457126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).