(1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate

C17H26O3S — CID 157205291

IUPAC(1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate
SMILESCCC1(COS(=O)(=O)c2ccc(C)cc2)CCC(C)CC1
InChIInChI=1S/C17H26O3S/c1-4-17(11-9-15(3)10-12-17)13-20-21(18,19)16-7-5-14(2)6-8-16/h5-8,15H,4,9-13H2,1-3H3
InChIKeyKWVYYTFDOSTIGU-UHFFFAOYSA-N
MW310.46 g/mol
LogP4.31
Rot. Bonds5

About (1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate

(1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate (PubChem CID 157205291) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is (1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate
PubChem CID157205291
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Name(1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate
SMILESCCC1(COS(=O)(=O)c2ccc(C)cc2)CCC(C)CC1
InChIInChI=1S/C17H26O3S/c1-4-17(11-9-15(3)10-12-17)13-20-21(18,19)16-7-5-14(2)6-8-16/h5-8,15H,4,9-13H2,1-3H3
InChIKeyKWVYYTFDOSTIGU-UHFFFAOYSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 54.31
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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Related Compounds

(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
CID 15738861
[1-ethyl-4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]methyl 4-methylbenzenesulfonate
CID 161093958
[4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 90408439
2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate
CID 150803430
[1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate
CID 118161597
(1-ethyl-4-methylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate
CID 57195040
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
[(1R,2R,4R)-2-hydroxy-2-methylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-yl]methyl 4-methylbenzenesulfonate
CID 11544583
(4-methylthian-4-yl)methyl 4-methylbenzenesulfonate
CID 118619462
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate (CID 157205291) is (1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate is CCC1(COS(=O)(=O)c2ccc(C)cc2)CCC(C)CC1.
What is the InChIKey of (1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate?
The InChIKey is KWVYYTFDOSTIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3S/c1-4-17(11-9-15(3)10-12-17)13-20-21(18,19)16-7-5-14(2)6-8-16/h5-8,15H,4,9-13H2,1-3H3.
What are the key properties of (1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate?
(1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate has a molecular weight of 310.46 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 157205291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).