(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate

C15H22O3S — CID 87058706

IUPAC(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
SMILESCCC1(COS(=O)(=O)c2ccc(C)cc2)CCCC1
InChIInChI=1S/C15H22O3S/c1-3-15(10-4-5-11-15)12-18-19(16,17)14-8-6-13(2)7-9-14/h6-9H,3-5,10-12H2,1-2H3
InChIKeyKHBDVWJLSPFJFI-UHFFFAOYSA-N
MW282.40 g/mol
LogP3.67
Rot. Bonds5

About (1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate

(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate (PubChem CID 87058706) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is (1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
PubChem CID87058706
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Name(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
SMILESCCC1(COS(=O)(=O)c2ccc(C)cc2)CCCC1
InChIInChI=1S/C15H22O3S/c1-3-15(10-4-5-11-15)12-18-19(16,17)14-8-6-13(2)7-9-14/h6-9H,3-5,10-12H2,1-2H3
InChIKeyKHBDVWJLSPFJFI-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 53.67
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-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate
CID 157205291
[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
(1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 14936071
[1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate
CID 118161597
[1-[(4-methylphenyl)sulfonyloxymethyl]-2-oxocyclooctyl]methyl 4-methylbenzenesulfonate
CID 165353107
2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate
CID 150803430
(1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate
CID 86771885
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
(4-methylthian-4-yl)methyl 4-methylbenzenesulfonate
CID 118619462

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate (CID 87058706) is (1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate is CCC1(COS(=O)(=O)c2ccc(C)cc2)CCCC1.
What is the InChIKey of (1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate?
The InChIKey is KHBDVWJLSPFJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-3-15(10-4-5-11-15)12-18-19(16,17)14-8-6-13(2)7-9-14/h6-9H,3-5,10-12H2,1-2H3.
What are the key properties of (1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate?
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate has a molecular weight of 282.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87058706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).