(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate

C15H22O3S — CID 135389568

IUPAC(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC(C)C(C)C2)cc1
InChIInChI=1S/C15H22O3S/c1-11-4-6-15(7-5-11)19(16,17)18-10-14-8-12(2)13(3)9-14/h4-7,12-14H,8-10H2,1-3H3
InChIKeyAJGJYFOFQRGYPO-UHFFFAOYSA-N
MW282.40 g/mol
LogP3.38
Rot. Bonds4

About (3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate

(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate (PubChem CID 135389568) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is (3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
PubChem CID135389568
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Name(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC(C)C(C)C2)cc1
InChIInChI=1S/C15H22O3S/c1-11-4-6-15(7-5-11)19(16,17)18-10-14-8-12(2)13(3)9-14/h4-7,12-14H,8-10H2,1-3H3
InChIKeyAJGJYFOFQRGYPO-UHFFFAOYSA-N
XLogP3.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 53.38
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

(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
(2-cyanocyclopropyl)methyl 4-methylbenzenesulfonate
CID 118878270
[(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
CID 134842633
(1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate
CID 76763610
[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
CID 87549085
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
CID 86732597

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate (CID 135389568) is (3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CC(C)C(C)C2)cc1.
What is the InChIKey of (3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate?
The InChIKey is AJGJYFOFQRGYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-11-4-6-15(7-5-11)19(16,17)18-10-14-8-12(2)13(3)9-14/h4-7,12-14H,8-10H2,1-3H3.
What are the key properties of (3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate?
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate has a molecular weight of 282.40 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 135389568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).