[2-(1,4-diethylcyclohexyl)-2-oxoethyl] 4-methylbenzenesulfonate

C19H28O4S — CID 13306637

IUPAC[2-(1,4-diethylcyclohexyl)-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCCC1CCC(CC)(C(=O)COS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C19H28O4S/c1-4-16-10-12-19(5-2,13-11-16)18(20)14-23-24(21,22)17-8-6-15(3)7-9-17/h6-9,16H,4-5,10-14H2,1-3H3
InChIKeyDDRVHHYNMNAXCN-UHFFFAOYSA-N
MW352.50 g/mol
LogP4.27
Rot. Bonds7

About [2-(1,4-diethylcyclohexyl)-2-oxoethyl] 4-methylbenzenesulfonate

[2-(1,4-diethylcyclohexyl)-2-oxoethyl] 4-methylbenzenesulfonate (PubChem CID 13306637) has the molecular formula C19H28O4S and a molecular weight of 352.50 g/mol. Its IUPAC name is [2-(1,4-diethylcyclohexyl)-2-oxoethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(1,4-diethylcyclohexyl)-2-oxoethyl] 4-methylbenzenesulfonate
PubChem CID13306637
Molecular FormulaC19H28O4S
Molecular Weight352.50 g/mol
Exact Mass352.17
IUPAC Name[2-(1,4-diethylcyclohexyl)-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCCC1CCC(CC)(C(=O)COS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C19H28O4S/c1-4-16-10-12-19(5-2,13-11-16)18(20)14-23-24(21,22)17-8-6-15(3)7-9-17/h6-9,16H,4-5,10-14H2,1-3H3
InChIKeyDDRVHHYNMNAXCN-UHFFFAOYSA-N
XLogP4.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [2-(1,4-diethylcyclohexyl)-2-oxoethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(1,4-diethylcyclohexyl)-2-oxoethyl] 4-methylbenzenesulfonate (CID 13306637) is [2-(1,4-diethylcyclohexyl)-2-oxoethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(1,4-diethylcyclohexyl)-2-oxoethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(1,4-diethylcyclohexyl)-2-oxoethyl] 4-methylbenzenesulfonate is CCC1CCC(CC)(C(=O)COS(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of [2-(1,4-diethylcyclohexyl)-2-oxoethyl] 4-methylbenzenesulfonate?
The InChIKey is DDRVHHYNMNAXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4S/c1-4-16-10-12-19(5-2,13-11-16)18(20)14-23-24(21,22)17-8-6-15(3)7-9-17/h6-9,16H,4-5,10-14H2,1-3H3.
What are the key properties of [2-(1,4-diethylcyclohexyl)-2-oxoethyl] 4-methylbenzenesulfonate?
[2-(1,4-diethylcyclohexyl)-2-oxoethyl] 4-methylbenzenesulfonate has a molecular weight of 352.50 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,4-diethylcyclohexyl)-2-oxoethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 13306637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).