(2-fluorophenyl)sulfanyl 4-heptylcyclohexane-1-carboxylate;pentahydrofluoride

C20H34F6O2S — CID 173376097

IUPAC(2-fluorophenyl)sulfanyl 4-heptylcyclohexane-1-carboxylate;pentahydrofluoride
SMILESCCCCCCCC1CCC(C(=O)OSc2ccccc2F)CC1.F.F.F.F.F
InChIInChI=1S/C20H29FO2S.5FH/c1-2-3-4-5-6-9-16-12-14-17(15-13-16)20(22)23-24-19-11-8-7-10-18(19)21;;;;;/h7-8,10-11,16-17H,2-6,9,12-15H2,1H3;5*1H
InChIKeyVOLQDLQIELIRMM-UHFFFAOYSA-N
MW452.55 g/mol
LogP7.31
Rot. Bonds9

About (2-fluorophenyl)sulfanyl 4-heptylcyclohexane-1-carboxylate;pentahydrofluoride

(2-fluorophenyl)sulfanyl 4-heptylcyclohexane-1-carboxylate;pentahydrofluoride (PubChem CID 173376097) has the molecular formula C20H34F6O2S and a molecular weight of 452.55 g/mol. Its IUPAC name is (2-fluorophenyl)sulfanyl 4-heptylcyclohexane-1-carboxylate;pentahydrofluoride.

Molecular Properties

Compound Name(2-fluorophenyl)sulfanyl 4-heptylcyclohexane-1-carboxylate;pentahydrofluoride
PubChem CID173376097
Molecular FormulaC20H34F6O2S
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Name(2-fluorophenyl)sulfanyl 4-heptylcyclohexane-1-carboxylate;pentahydrofluoride
SMILESCCCCCCCC1CCC(C(=O)OSc2ccccc2F)CC1.F.F.F.F.F
InChIInChI=1S/C20H29FO2S.5FH/c1-2-3-4-5-6-9-16-12-14-17(15-13-16)20(22)23-24-19-11-8-7-10-18(19)21;;;;;/h7-8,10-11,16-17H,2-6,9,12-15H2,1H3;5*1H
InChIKeyVOLQDLQIELIRMM-UHFFFAOYSA-N
XLogP7.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
CID 18646075
(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
CID 139853971
[4-(difluoromethylsulfanyl)-3-fluorophenyl] 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate
CID 56633222
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
[2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 67940012
(2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate
CID 139656979
[4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 3126273
[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate
CID 70398741
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(2-fluorophenyl)sulfanyl 4-hexoxybenzoate pentafluoride
CID 19993144

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)sulfanyl 4-heptylcyclohexane-1-carboxylate;pentahydrofluoride?
The IUPAC name of (2-fluorophenyl)sulfanyl 4-heptylcyclohexane-1-carboxylate;pentahydrofluoride (CID 173376097) is (2-fluorophenyl)sulfanyl 4-heptylcyclohexane-1-carboxylate;pentahydrofluoride.
What is the SMILES notation for (2-fluorophenyl)sulfanyl 4-heptylcyclohexane-1-carboxylate;pentahydrofluoride?
The canonical SMILES for (2-fluorophenyl)sulfanyl 4-heptylcyclohexane-1-carboxylate;pentahydrofluoride is CCCCCCCC1CCC(C(=O)OSc2ccccc2F)CC1.F.F.F.F.F.
What is the InChIKey of (2-fluorophenyl)sulfanyl 4-heptylcyclohexane-1-carboxylate;pentahydrofluoride?
The InChIKey is VOLQDLQIELIRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FO2S.5FH/c1-2-3-4-5-6-9-16-12-14-17(15-13-16)20(22)23-24-19-11-8-7-10-18(19)21;;;;;/h7-8,10-11,16-17H,2-6,9,12-15H2,1H3;5*1H.
What are the key properties of (2-fluorophenyl)sulfanyl 4-heptylcyclohexane-1-carboxylate;pentahydrofluoride?
(2-fluorophenyl)sulfanyl 4-heptylcyclohexane-1-carboxylate;pentahydrofluoride has a molecular weight of 452.55 g/mol, XLogP of 7.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)sulfanyl 4-heptylcyclohexane-1-carboxylate;pentahydrofluoride is sourced from PubChem (CID 173376097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).