[4-[1,2-difluoro-4-(4-octylcyclohexyl)cyclohexyl]phenyl]-trifluoro-λ4-sulfane

C26H39F5S — CID 54052657

IUPAC[4-[1,2-difluoro-4-(4-octylcyclohexyl)cyclohexyl]phenyl]-trifluoro-λ4-sulfane
SMILESCCCCCCCCC1CCC(C2CCC(F)(c3ccc(S(F)(F)F)cc3)C(F)C2)CC1
InChIInChI=1S/C26H39F5S/c1-2-3-4-5-6-7-8-20-9-11-21(12-10-20)22-17-18-26(28,25(27)19-22)23-13-15-24(16-14-23)32(29,30)31/h13-16,20-22,25H,2-12,17-19H2,1H3
InChIKeyLUAAJRRXQKGKTF-UHFFFAOYSA-N
MW478.66 g/mol
LogP10.36
Rot. Bonds10

About [4-[1,2-difluoro-4-(4-octylcyclohexyl)cyclohexyl]phenyl]-trifluoro-λ4-sulfane

[4-[1,2-difluoro-4-(4-octylcyclohexyl)cyclohexyl]phenyl]-trifluoro-λ4-sulfane (PubChem CID 54052657) has the molecular formula C26H39F5S and a molecular weight of 478.66 g/mol. Its IUPAC name is [4-[1,2-difluoro-4-(4-octylcyclohexyl)cyclohexyl]phenyl]-trifluoro-λ4-sulfane.

Molecular Properties

Compound Name[4-[1,2-difluoro-4-(4-octylcyclohexyl)cyclohexyl]phenyl]-trifluoro-λ4-sulfane
PubChem CID54052657
Molecular FormulaC26H39F5S
Molecular Weight478.66 g/mol
Exact Mass478.27
IUPAC Name[4-[1,2-difluoro-4-(4-octylcyclohexyl)cyclohexyl]phenyl]-trifluoro-λ4-sulfane
SMILESCCCCCCCCC1CCC(C2CCC(F)(c3ccc(S(F)(F)F)cc3)C(F)C2)CC1
InChIInChI=1S/C26H39F5S/c1-2-3-4-5-6-7-8-20-9-11-21(12-10-20)22-17-18-26(28,25(27)19-22)23-13-15-24(16-14-23)32(29,30)31/h13-16,20-22,25H,2-12,17-19H2,1H3
InChIKeyLUAAJRRXQKGKTF-UHFFFAOYSA-N
XLogP10.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-hydroxyphenyl)-4-(4-nonylcyclohexyl)cyclohexyl]phenol
CID 19873605
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
3,11-bis(4-decylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
CID 18633493
7-fluoro-3,11-bis(4-heptylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one;7-fluoro-3,11-bis(4-hexylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
CID 161175913
1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane
CID 54536291
1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane
CID 54105459
[4-(4-butylcyclohexyl)-1-(difluoromethoxy)-2-fluorocyclohexyl]benzene
CID 67569252
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1-[4-(3-fluoropropyl)cyclohexyl]-4-[2-(4-hexylcyclohexyl)ethyl]cyclohexane
CID 19352474
1-(fluoromethyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 18533814

Frequently Asked Questions

What is the IUPAC name of [4-[1,2-difluoro-4-(4-octylcyclohexyl)cyclohexyl]phenyl]-trifluoro-λ4-sulfane?
The IUPAC name of [4-[1,2-difluoro-4-(4-octylcyclohexyl)cyclohexyl]phenyl]-trifluoro-λ4-sulfane (CID 54052657) is [4-[1,2-difluoro-4-(4-octylcyclohexyl)cyclohexyl]phenyl]-trifluoro-λ4-sulfane.
What is the SMILES notation for [4-[1,2-difluoro-4-(4-octylcyclohexyl)cyclohexyl]phenyl]-trifluoro-λ4-sulfane?
The canonical SMILES for [4-[1,2-difluoro-4-(4-octylcyclohexyl)cyclohexyl]phenyl]-trifluoro-λ4-sulfane is CCCCCCCCC1CCC(C2CCC(F)(c3ccc(S(F)(F)F)cc3)C(F)C2)CC1.
What is the InChIKey of [4-[1,2-difluoro-4-(4-octylcyclohexyl)cyclohexyl]phenyl]-trifluoro-λ4-sulfane?
The InChIKey is LUAAJRRXQKGKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F5S/c1-2-3-4-5-6-7-8-20-9-11-21(12-10-20)22-17-18-26(28,25(27)19-22)23-13-15-24(16-14-23)32(29,30)31/h13-16,20-22,25H,2-12,17-19H2,1H3.
What are the key properties of [4-[1,2-difluoro-4-(4-octylcyclohexyl)cyclohexyl]phenyl]-trifluoro-λ4-sulfane?
[4-[1,2-difluoro-4-(4-octylcyclohexyl)cyclohexyl]phenyl]-trifluoro-λ4-sulfane has a molecular weight of 478.66 g/mol, XLogP of 10.36, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,2-difluoro-4-(4-octylcyclohexyl)cyclohexyl]phenyl]-trifluoro-λ4-sulfane is sourced from PubChem (CID 54052657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).