[4-(difluoromethylsulfanyl)-3-fluorophenyl] 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate

C26H37F3O2S — CID 56633222

IUPAC[4-(difluoromethylsulfanyl)-3-fluorophenyl] 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(SC(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C26H37F3O2S/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)25(30)31-22-15-16-24(23(27)17-22)32-26(28)29/h15-21,26H,2-14H2,1H3
InChIKeyBBEOBWMCNDSYOU-UHFFFAOYSA-N
MW470.64 g/mol
LogP8.63
Rot. Bonds10

About [4-(difluoromethylsulfanyl)-3-fluorophenyl] 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate

[4-(difluoromethylsulfanyl)-3-fluorophenyl] 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 56633222) has the molecular formula C26H37F3O2S and a molecular weight of 470.64 g/mol. Its IUPAC name is [4-(difluoromethylsulfanyl)-3-fluorophenyl] 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethylsulfanyl)-3-fluorophenyl] 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID56633222
Molecular FormulaC26H37F3O2S
Molecular Weight470.64 g/mol
Exact Mass470.25
IUPAC Name[4-(difluoromethylsulfanyl)-3-fluorophenyl] 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(SC(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C26H37F3O2S/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)25(30)31-22-15-16-24(23(27)17-22)32-26(28)29/h15-21,26H,2-14H2,1H3
InChIKeyBBEOBWMCNDSYOU-UHFFFAOYSA-N
XLogP8.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
CID 139853971
(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
CID 18646075
(4-chloro-3-fluorophenyl) 4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866699
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
(4-chloro-3,5-difluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866462
(3-fluoro-4-prop-2-enoxyphenyl) 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139868375
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 70173581
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
[4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 3126273

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethylsulfanyl)-3-fluorophenyl] 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(difluoromethylsulfanyl)-3-fluorophenyl] 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate (CID 56633222) is [4-(difluoromethylsulfanyl)-3-fluorophenyl] 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(difluoromethylsulfanyl)-3-fluorophenyl] 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(difluoromethylsulfanyl)-3-fluorophenyl] 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate is CCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(SC(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of [4-(difluoromethylsulfanyl)-3-fluorophenyl] 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is BBEOBWMCNDSYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F3O2S/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)25(30)31-22-15-16-24(23(27)17-22)32-26(28)29/h15-21,26H,2-14H2,1H3.
What are the key properties of [4-(difluoromethylsulfanyl)-3-fluorophenyl] 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate?
[4-(difluoromethylsulfanyl)-3-fluorophenyl] 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 470.64 g/mol, XLogP of 8.63, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethylsulfanyl)-3-fluorophenyl] 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 56633222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).