(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate

C25H32O2S — CID 173376277

IUPAC(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
SMILESCCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(S)cc3)cc2)CC1
InChIInChI=1S/C25H32O2S/c1-2-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)25(26)27-23-15-17-24(28)18-16-23/h11-20,28H,2-10H2,1H3
InChIKeyJSXJFCQPDPPQLR-UHFFFAOYSA-N
MW396.60 g/mol
LogP7.44
Rot. Bonds8

About (4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate

(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate (PubChem CID 173376277) has the molecular formula C25H32O2S and a molecular weight of 396.60 g/mol. Its IUPAC name is (4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate.

Molecular Properties

Compound Name(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
PubChem CID173376277
Molecular FormulaC25H32O2S
Molecular Weight396.60 g/mol
Exact Mass396.21
IUPAC Name(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
SMILESCCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(S)cc3)cc2)CC1
InChIInChI=1S/C25H32O2S/c1-2-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)25(26)27-23-15-17-24(28)18-16-23/h11-20,28H,2-10H2,1H3
InChIKeyJSXJFCQPDPPQLR-UHFFFAOYSA-N
XLogP7.44
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
(4-sulfanylphenyl) 4-(4-octoxycyclohexyl)benzoate
CID 173376394
(2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid
CID 70372481
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
CID 58027848
[4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 67687340
[4-[(2S)-1-propoxypropan-2-yl]oxyphenyl] 4-(4-pentylcyclohexyl)benzoate
CID 169302435

Frequently Asked Questions

What is the IUPAC name of (4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate?
The IUPAC name of (4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate (CID 173376277) is (4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate.
What is the SMILES notation for (4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate?
The canonical SMILES for (4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate is CCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(S)cc3)cc2)CC1.
What is the InChIKey of (4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate?
The InChIKey is JSXJFCQPDPPQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O2S/c1-2-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)25(26)27-23-15-17-24(28)18-16-23/h11-20,28H,2-10H2,1H3.
What are the key properties of (4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate?
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate has a molecular weight of 396.60 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate is sourced from PubChem (CID 173376277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).