phenylsulfanyl 4-(4-octylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride

C27H41F5O2S — CID 67939402

IUPACphenylsulfanyl 4-(4-octylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride
SMILESCCCCCCCCc1ccc(C2CCC(C(=O)OSc3ccccc3)CC2)cc1.F.F.F.F.F
InChIInChI=1S/C27H36O2S.5FH/c1-2-3-4-5-6-8-11-22-14-16-23(17-15-22)24-18-20-25(21-19-24)27(28)29-30-26-12-9-7-10-13-26;;;;;/h7,9-10,12-17,24-25H,2-6,8,11,18-21H2,1H3;5*1H
InChIKeySZICJSVASLMDFT-UHFFFAOYSA-N
MW524.68 g/mol
LogP8.88
Rot. Bonds11

About phenylsulfanyl 4-(4-octylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride

phenylsulfanyl 4-(4-octylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride (PubChem CID 67939402) has the molecular formula C27H41F5O2S and a molecular weight of 524.68 g/mol. Its IUPAC name is phenylsulfanyl 4-(4-octylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride.

Molecular Properties

Compound Namephenylsulfanyl 4-(4-octylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride
PubChem CID67939402
Molecular FormulaC27H41F5O2S
Molecular Weight524.68 g/mol
Exact Mass524.27
IUPAC Namephenylsulfanyl 4-(4-octylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride
SMILESCCCCCCCCc1ccc(C2CCC(C(=O)OSc3ccccc3)CC2)cc1.F.F.F.F.F
InChIInChI=1S/C27H36O2S.5FH/c1-2-3-4-5-6-8-11-22-14-16-23(17-15-22)24-18-20-25(21-19-24)27(28)29-30-26-12-9-7-10-13-26;;;;;/h7,9-10,12-17,24-25H,2-6,8,11,18-21H2,1H3;5*1H
InChIKeySZICJSVASLMDFT-UHFFFAOYSA-N
XLogP8.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.68
LogP ≤ 58.88
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

phenylsulfanyl 4-(4-hexylphenyl)cyclohexane-1-carboxylate
CID 19993171
fluorosulfanyl 4-(4-butylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride
CID 173376010
1-butyl-4-(4-phenylsulfanylcyclohexyl)benzene;pentahydrofluoride
CID 67939353
(4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 173376127
methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate
CID 54439992
phenylsulfanyl 4-(4-pentoxycyclohexyl)benzoate
CID 19993026
(2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 70582337
(4-butyl-2-cyanophenyl) 4-(4-nonylphenyl)cyclohexane-1-carboxylate
CID 70582338
(2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate
CID 70580600
phenylsulfanyl 4-(4-ethoxycyclohexyl)benzoate;pentahydrofluoride
CID 67939432
[4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate
CID 54000206
4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride
CID 21318438

Frequently Asked Questions

What is the IUPAC name of phenylsulfanyl 4-(4-octylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride?
The IUPAC name of phenylsulfanyl 4-(4-octylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride (CID 67939402) is phenylsulfanyl 4-(4-octylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride.
What is the SMILES notation for phenylsulfanyl 4-(4-octylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride?
The canonical SMILES for phenylsulfanyl 4-(4-octylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride is CCCCCCCCc1ccc(C2CCC(C(=O)OSc3ccccc3)CC2)cc1.F.F.F.F.F.
What is the InChIKey of phenylsulfanyl 4-(4-octylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride?
The InChIKey is SZICJSVASLMDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O2S.5FH/c1-2-3-4-5-6-8-11-22-14-16-23(17-15-22)24-18-20-25(21-19-24)27(28)29-30-26-12-9-7-10-13-26;;;;;/h7,9-10,12-17,24-25H,2-6,8,11,18-21H2,1H3;5*1H.
What are the key properties of phenylsulfanyl 4-(4-octylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride?
phenylsulfanyl 4-(4-octylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride has a molecular weight of 524.68 g/mol, XLogP of 8.88, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenylsulfanyl 4-(4-octylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride is sourced from PubChem (CID 67939402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).