(4-sulfanylphenyl) 4-(4-octoxycyclohexyl)benzoate

C27H36O3S — CID 173376394

IUPAC(4-sulfanylphenyl) 4-(4-octoxycyclohexyl)benzoate
SMILESCCCCCCCCOC1CCC(c2ccc(C(=O)Oc3ccc(S)cc3)cc2)CC1
InChIInChI=1S/C27H36O3S/c1-2-3-4-5-6-7-20-29-24-14-12-22(13-15-24)21-8-10-23(11-9-21)27(28)30-25-16-18-26(31)19-17-25/h8-11,16-19,22,24,31H,2-7,12-15,20H2,1H3
InChIKeyGLROGRJZCXWNSV-UHFFFAOYSA-N
MW440.65 g/mol
LogP7.60
Rot. Bonds11

About (4-sulfanylphenyl) 4-(4-octoxycyclohexyl)benzoate

(4-sulfanylphenyl) 4-(4-octoxycyclohexyl)benzoate (PubChem CID 173376394) has the molecular formula C27H36O3S and a molecular weight of 440.65 g/mol. Its IUPAC name is (4-sulfanylphenyl) 4-(4-octoxycyclohexyl)benzoate.

Molecular Properties

Compound Name(4-sulfanylphenyl) 4-(4-octoxycyclohexyl)benzoate
PubChem CID173376394
Molecular FormulaC27H36O3S
Molecular Weight440.65 g/mol
Exact Mass440.24
IUPAC Name(4-sulfanylphenyl) 4-(4-octoxycyclohexyl)benzoate
SMILESCCCCCCCCOC1CCC(c2ccc(C(=O)Oc3ccc(S)cc3)cc2)CC1
InChIInChI=1S/C27H36O3S/c1-2-3-4-5-6-7-20-29-24-14-12-22(13-15-24)21-8-10-23(11-9-21)27(28)30-25-16-18-26(31)19-17-25/h8-11,16-19,22,24,31H,2-7,12-15,20H2,1H3
InChIKeyGLROGRJZCXWNSV-UHFFFAOYSA-N
XLogP7.60
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.65
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
(4-cyclohexylphenyl) 4-decoxybenzoate
CID 70557879
[4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(4-propoxycyclohexyl)benzoate
CID 88523492
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
(4-cyclohexylphenyl) 4-hexoxycyclohexane-1-carboxylate
CID 70557261
phenylsulfanyl 4-(4-pentoxycyclohexyl)benzoate
CID 19993026
(4-heptylphenyl) 4-(4-ethylcyclohexyl)benzoate
CID 23334865
[4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate
CID 23334828
[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
CID 58027848
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216

Frequently Asked Questions

What is the IUPAC name of (4-sulfanylphenyl) 4-(4-octoxycyclohexyl)benzoate?
The IUPAC name of (4-sulfanylphenyl) 4-(4-octoxycyclohexyl)benzoate (CID 173376394) is (4-sulfanylphenyl) 4-(4-octoxycyclohexyl)benzoate.
What is the SMILES notation for (4-sulfanylphenyl) 4-(4-octoxycyclohexyl)benzoate?
The canonical SMILES for (4-sulfanylphenyl) 4-(4-octoxycyclohexyl)benzoate is CCCCCCCCOC1CCC(c2ccc(C(=O)Oc3ccc(S)cc3)cc2)CC1.
What is the InChIKey of (4-sulfanylphenyl) 4-(4-octoxycyclohexyl)benzoate?
The InChIKey is GLROGRJZCXWNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O3S/c1-2-3-4-5-6-7-20-29-24-14-12-22(13-15-24)21-8-10-23(11-9-21)27(28)30-25-16-18-26(31)19-17-25/h8-11,16-19,22,24,31H,2-7,12-15,20H2,1H3.
What are the key properties of (4-sulfanylphenyl) 4-(4-octoxycyclohexyl)benzoate?
(4-sulfanylphenyl) 4-(4-octoxycyclohexyl)benzoate has a molecular weight of 440.65 g/mol, XLogP of 7.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfanylphenyl) 4-(4-octoxycyclohexyl)benzoate is sourced from PubChem (CID 173376394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).