2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl 4-methylbenzenesulfonate

C26H42O3S — CID 139947969

IUPAC2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl 4-methylbenzenesulfonate
SMILESCCCCCC1CCC(C2CCC(CCOS(=O)(=O)c3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C26H42O3S/c1-3-4-5-6-22-9-13-24(14-10-22)25-15-11-23(12-16-25)19-20-29-30(27,28)26-17-7-21(2)8-18-26/h7-8,17-18,22-25H,3-6,9-16,19-20H2,1-2H3
InChIKeyOWIKPFJNLUJTEU-UHFFFAOYSA-N
MW434.69 g/mol
LogP7.28
Rot. Bonds10

About 2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl 4-methylbenzenesulfonate

2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl 4-methylbenzenesulfonate (PubChem CID 139947969) has the molecular formula C26H42O3S and a molecular weight of 434.69 g/mol. Its IUPAC name is 2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl 4-methylbenzenesulfonate
PubChem CID139947969
Molecular FormulaC26H42O3S
Molecular Weight434.69 g/mol
Exact Mass434.29
IUPAC Name2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl 4-methylbenzenesulfonate
SMILESCCCCCC1CCC(C2CCC(CCOS(=O)(=O)c3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C26H42O3S/c1-3-4-5-6-22-9-13-24(14-10-22)25-15-11-23(12-16-25)19-20-29-30(27,28)26-17-7-21(2)8-18-26/h7-8,17-18,22-25H,3-6,9-16,19-20H2,1-2H3
InChIKeyOWIKPFJNLUJTEU-UHFFFAOYSA-N
XLogP7.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.69
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

7-cyclohexylheptyl 4-methylbenzenesulfonate
CID 134943584
5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
CID 10916844
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene)
CID 161029870
2-(1-formylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate;4-(2-hydroxyethyl)piperidine-1-carbaldehyde
CID 158185948
1-methyl-4-[[(4-methylphenyl)-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-[4-(4-pentylcyclohexyl)cyclohexyl]methyl]benzene
CID 56973992
2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate
CID 23655783
2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate
CID 86732633
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate
CID 10972848
2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
CID 11770614

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl 4-methylbenzenesulfonate (CID 139947969) is 2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl 4-methylbenzenesulfonate is CCCCCC1CCC(C2CCC(CCOS(=O)(=O)c3ccc(C)cc3)CC2)CC1.
What is the InChIKey of 2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl 4-methylbenzenesulfonate?
The InChIKey is OWIKPFJNLUJTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O3S/c1-3-4-5-6-22-9-13-24(14-10-22)25-15-11-23(12-16-25)19-20-29-30(27,28)26-17-7-21(2)8-18-26/h7-8,17-18,22-25H,3-6,9-16,19-20H2,1-2H3.
What are the key properties of 2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl 4-methylbenzenesulfonate?
2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl 4-methylbenzenesulfonate has a molecular weight of 434.69 g/mol, XLogP of 7.28, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139947969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).