1-[cyclohexylsulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene

C25H23F3O2S — CID 18457131

IUPAC1-[cyclohexylsulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene
SMILESO=S(=O)(C1CCCCC1)C(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H23F3O2S/c26-21-12-6-18(7-13-21)25(19-8-14-22(27)15-9-19,20-10-16-23(28)17-11-20)31(29,30)24-4-2-1-3-5-24/h6-17,24H,1-5H2
InChIKeyPNEHMTNEZGMYCU-UHFFFAOYSA-N
MW444.52 g/mol
LogP6.14
Rot. Bonds5

About 1-[cyclohexylsulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene

1-[cyclohexylsulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene (PubChem CID 18457131) has the molecular formula C25H23F3O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is 1-[cyclohexylsulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[cyclohexylsulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene
PubChem CID18457131
Molecular FormulaC25H23F3O2S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC Name1-[cyclohexylsulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene
SMILESO=S(=O)(C1CCCCC1)C(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H23F3O2S/c26-21-12-6-18(7-13-21)25(19-8-14-22(27)15-9-19,20-10-16-23(28)17-11-20)31(29,30)24-4-2-1-3-5-24/h6-17,24H,1-5H2
InChIKeyPNEHMTNEZGMYCU-UHFFFAOYSA-N
XLogP6.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexylsulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene?
The IUPAC name of 1-[cyclohexylsulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene (CID 18457131) is 1-[cyclohexylsulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene.
What is the SMILES notation for 1-[cyclohexylsulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene?
The canonical SMILES for 1-[cyclohexylsulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene is O=S(=O)(C1CCCCC1)C(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-[cyclohexylsulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene?
The InChIKey is PNEHMTNEZGMYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O2S/c26-21-12-6-18(7-13-21)25(19-8-14-22(27)15-9-19,20-10-16-23(28)17-11-20)31(29,30)24-4-2-1-3-5-24/h6-17,24H,1-5H2.
What are the key properties of 1-[cyclohexylsulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene?
1-[cyclohexylsulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene has a molecular weight of 444.52 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexylsulfonyl-bis(4-fluorophenyl)methyl]-4-fluorobenzene is sourced from PubChem (CID 18457131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).