pentafluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-λ6-sulfane

C21H31F5S — CID 54147756

IUPACpentafluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-λ6-sulfane
SMILESCCCC1CCC(C2CCC(c3ccc(S(F)(F)(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C21H31F5S/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(15-13-20)27(22,23,24,25)26/h12-19H,2-11H2,1H3
InChIKeyOFOVIQRURSNOMB-UHFFFAOYSA-N
MW410.54 g/mol
LogP9.22
Rot. Bonds5

About pentafluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-λ6-sulfane

pentafluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-λ6-sulfane (PubChem CID 54147756) has the molecular formula C21H31F5S and a molecular weight of 410.54 g/mol. Its IUPAC name is pentafluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-λ6-sulfane
PubChem CID54147756
Molecular FormulaC21H31F5S
Molecular Weight410.54 g/mol
Exact Mass410.21
IUPAC Namepentafluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-λ6-sulfane
SMILESCCCC1CCC(C2CCC(c3ccc(S(F)(F)(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C21H31F5S/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(15-13-20)27(22,23,24,25)26/h12-19H,2-11H2,1H3
InChIKeyOFOVIQRURSNOMB-UHFFFAOYSA-N
XLogP9.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

pentafluoro-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-λ6-sulfane
CID 54316605
pentafluoro-[4-[(E)-2-[4-(4-propylcyclohexyl)phenyl]ethenyl]phenyl]-λ6-sulfane
CID 25197320
pentafluoro-[4-[[4-(4-propylcyclohexyl)phenyl]methoxy]phenyl]-λ6-sulfane
CID 88523486
1-[(1R,2R)-2-fluorocyclopropyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 139666683
1-phenyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 54467761
1-(4-ethylcyclohexyl)-4-(4-propylcyclohexyl)benzene
CID 20538372
ethyl-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]silane
CID 123784930
1-[(E)-prop-1-enyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 59247481
1-methyl-4-[[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]methyl]benzene
CID 58932728
1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene)
CID 161029870
(4-propylcyclohexyl)benzene
CID 155887669
1-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 611152

Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-λ6-sulfane (CID 54147756) is pentafluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-λ6-sulfane is CCCC1CCC(C2CCC(c3ccc(S(F)(F)(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of pentafluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-λ6-sulfane?
The InChIKey is OFOVIQRURSNOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F5S/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(15-13-20)27(22,23,24,25)26/h12-19H,2-11H2,1H3.
What are the key properties of pentafluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-λ6-sulfane?
pentafluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-λ6-sulfane has a molecular weight of 410.54 g/mol, XLogP of 9.22, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-λ6-sulfane is sourced from PubChem (CID 54147756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).