cyclohexyl 2,3-dicyclohexyl-4-methylbenzenesulfonate

C25H38O3S — CID 174506930

IUPACcyclohexyl 2,3-dicyclohexyl-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCCC2)c(C2CCCCC2)c1C1CCCCC1
InChIInChI=1S/C25H38O3S/c1-19-17-18-23(29(26,27)28-22-15-9-4-10-16-22)25(21-13-7-3-8-14-21)24(19)20-11-5-2-6-12-20/h17-18,20-22H,2-16H2,1H3
InChIKeyLXFCIRNPWKIFGZ-UHFFFAOYSA-N
MW418.64 g/mol
LogP7.13
Rot. Bonds5

About cyclohexyl 2,3-dicyclohexyl-4-methylbenzenesulfonate

cyclohexyl 2,3-dicyclohexyl-4-methylbenzenesulfonate (PubChem CID 174506930) has the molecular formula C25H38O3S and a molecular weight of 418.64 g/mol. Its IUPAC name is cyclohexyl 2,3-dicyclohexyl-4-methylbenzenesulfonate.

Molecular Properties

Compound Namecyclohexyl 2,3-dicyclohexyl-4-methylbenzenesulfonate
PubChem CID174506930
Molecular FormulaC25H38O3S
Molecular Weight418.64 g/mol
Exact Mass418.25
IUPAC Namecyclohexyl 2,3-dicyclohexyl-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCCC2)c(C2CCCCC2)c1C1CCCCC1
InChIInChI=1S/C25H38O3S/c1-19-17-18-23(29(26,27)28-22-15-9-4-10-16-22)25(21-13-7-3-8-14-21)24(19)20-11-5-2-6-12-20/h17-18,20-22H,2-16H2,1H3
InChIKeyLXFCIRNPWKIFGZ-UHFFFAOYSA-N
XLogP7.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.64
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2,3-dicyclohexyl-4-methylbenzenesulfonate?
The IUPAC name of cyclohexyl 2,3-dicyclohexyl-4-methylbenzenesulfonate (CID 174506930) is cyclohexyl 2,3-dicyclohexyl-4-methylbenzenesulfonate.
What is the SMILES notation for cyclohexyl 2,3-dicyclohexyl-4-methylbenzenesulfonate?
The canonical SMILES for cyclohexyl 2,3-dicyclohexyl-4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCCCC2)c(C2CCCCC2)c1C1CCCCC1.
What is the InChIKey of cyclohexyl 2,3-dicyclohexyl-4-methylbenzenesulfonate?
The InChIKey is LXFCIRNPWKIFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3S/c1-19-17-18-23(29(26,27)28-22-15-9-4-10-16-22)25(21-13-7-3-8-14-21)24(19)20-11-5-2-6-12-20/h17-18,20-22H,2-16H2,1H3.
What are the key properties of cyclohexyl 2,3-dicyclohexyl-4-methylbenzenesulfonate?
cyclohexyl 2,3-dicyclohexyl-4-methylbenzenesulfonate has a molecular weight of 418.64 g/mol, XLogP of 7.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2,3-dicyclohexyl-4-methylbenzenesulfonate is sourced from PubChem (CID 174506930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).