fluorosulfanyl 4-(4-butylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride

C17H28F6O2S — CID 173376010

IUPACfluorosulfanyl 4-(4-butylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride
SMILESCCCCc1ccc(C2CCC(C(=O)OSF)CC2)cc1.F.F.F.F.F
InChIInChI=1S/C17H23FO2S.5FH/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(19)20-21-18;;;;;/h5-8,15-16H,2-4,9-12H2,1H3;5*1H
InChIKeyLJFSZFAHSKXBHB-UHFFFAOYSA-N
MW410.46 g/mol
LogP6.14
Rot. Bonds6

About fluorosulfanyl 4-(4-butylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride

fluorosulfanyl 4-(4-butylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride (PubChem CID 173376010) has the molecular formula C17H28F6O2S and a molecular weight of 410.46 g/mol. Its IUPAC name is fluorosulfanyl 4-(4-butylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride.

Molecular Properties

Compound Namefluorosulfanyl 4-(4-butylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride
PubChem CID173376010
Molecular FormulaC17H28F6O2S
Molecular Weight410.46 g/mol
Exact Mass410.17
IUPAC Namefluorosulfanyl 4-(4-butylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride
SMILESCCCCc1ccc(C2CCC(C(=O)OSF)CC2)cc1.F.F.F.F.F
InChIInChI=1S/C17H23FO2S.5FH/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(19)20-21-18;;;;;/h5-8,15-16H,2-4,9-12H2,1H3;5*1H
InChIKeyLJFSZFAHSKXBHB-UHFFFAOYSA-N
XLogP6.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenylsulfanyl 4-(4-octylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride
CID 67939402
phenylsulfanyl 4-(4-hexylphenyl)cyclohexane-1-carboxylate
CID 19993171
methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate
CID 54439992
(4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 173376127
(4-butyl-2-cyanophenyl) 4-(4-nonylphenyl)cyclohexane-1-carboxylate
CID 70582338
2,2-difluoroethyl 4-(4-propylphenyl)cyclohexane-1-carboxylate
CID 18659034
[4-(2-cyano-2-fluoroethenyl)cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
CID 54478833
(2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 70582337
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
CID 18394000
(2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate
CID 70580600
4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid
CID 141265956
(4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 23052125

Frequently Asked Questions

What is the IUPAC name of fluorosulfanyl 4-(4-butylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride?
The IUPAC name of fluorosulfanyl 4-(4-butylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride (CID 173376010) is fluorosulfanyl 4-(4-butylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride.
What is the SMILES notation for fluorosulfanyl 4-(4-butylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride?
The canonical SMILES for fluorosulfanyl 4-(4-butylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride is CCCCc1ccc(C2CCC(C(=O)OSF)CC2)cc1.F.F.F.F.F.
What is the InChIKey of fluorosulfanyl 4-(4-butylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride?
The InChIKey is LJFSZFAHSKXBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO2S.5FH/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(19)20-21-18;;;;;/h5-8,15-16H,2-4,9-12H2,1H3;5*1H.
What are the key properties of fluorosulfanyl 4-(4-butylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride?
fluorosulfanyl 4-(4-butylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride has a molecular weight of 410.46 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluorosulfanyl 4-(4-butylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride is sourced from PubChem (CID 173376010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).