4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexane-1-carbonitrile

C29H24F7NO3S — CID 118209390

IUPAC4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(c2ccc(C(OCc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H24F7NO3S/c30-24-10-12-25(13-11-24)41(38,39)26(16-14-20(18-37)15-17-26)22-6-8-23(9-7-22)27(28(31,32)33,29(34,35)36)40-19-21-4-2-1-3-5-21/h1-13,20H,14-17,19H2
InChIKeyQIYVNDUADCTFGD-UHFFFAOYSA-N
MW599.57 g/mol
LogP7.75
Rot. Bonds7

About 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexane-1-carbonitrile

4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexane-1-carbonitrile (PubChem CID 118209390) has the molecular formula C29H24F7NO3S and a molecular weight of 599.57 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexane-1-carbonitrile
PubChem CID118209390
Molecular FormulaC29H24F7NO3S
Molecular Weight599.57 g/mol
Exact Mass599.14
IUPAC Name4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(c2ccc(C(OCc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H24F7NO3S/c30-24-10-12-25(13-11-24)41(38,39)26(16-14-20(18-37)15-17-26)22-6-8-23(9-7-22)27(28(31,32)33,29(34,35)36)40-19-21-4-2-1-3-5-21/h1-13,20H,14-17,19H2
InChIKeyQIYVNDUADCTFGD-UHFFFAOYSA-N
XLogP7.75
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.57
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexane-1-carbonitrile (CID 118209390) is 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexane-1-carbonitrile is N#CC1CCC(c2ccc(C(OCc3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexane-1-carbonitrile?
The InChIKey is QIYVNDUADCTFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F7NO3S/c30-24-10-12-25(13-11-24)41(38,39)26(16-14-20(18-37)15-17-26)22-6-8-23(9-7-22)27(28(31,32)33,29(34,35)36)40-19-21-4-2-1-3-5-21/h1-13,20H,14-17,19H2.
What are the key properties of 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexane-1-carbonitrile?
4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexane-1-carbonitrile has a molecular weight of 599.57 g/mol, XLogP of 7.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 118209390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).