(2-methylcyclopentyl) 4-methylbenzenesulfonate

C13H18O3S — CID 12768473

IUPAC(2-methylcyclopentyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCC2C)cc1
InChIInChI=1S/C13H18O3S/c1-10-6-8-12(9-7-10)17(14,15)16-13-5-3-4-11(13)2/h6-9,11,13H,3-5H2,1-2H3
InChIKeyWHARVEMTFAGNFI-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.89
Rot. Bonds3

About (2-methylcyclopentyl) 4-methylbenzenesulfonate

(2-methylcyclopentyl) 4-methylbenzenesulfonate (PubChem CID 12768473) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is (2-methylcyclopentyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-methylcyclopentyl) 4-methylbenzenesulfonate
PubChem CID12768473
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name(2-methylcyclopentyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCCC2C)cc1
InChIInChI=1S/C13H18O3S/c1-10-6-8-12(9-7-10)17(14,15)16-13-5-3-4-11(13)2/h6-9,11,13H,3-5H2,1-2H3
InChIKeyWHARVEMTFAGNFI-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.89
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

[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
(2-methylcyclohexyl) benzenesulfonate
CID 12955852
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
(2-methyloxan-3-yl) 4-methylbenzenesulfonate
CID 162523624
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
CID 18989073
[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 12768494
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
2-bicyclo[2.2.1]heptanyl 4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;(2-methylcyclohexyl) 4-methylbenzenesulfonate;pyridin-1-ium
CID 158005787
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390
[(1S,2S,3S,5S,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163780

Frequently Asked Questions

What is the IUPAC name of (2-methylcyclopentyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-methylcyclopentyl) 4-methylbenzenesulfonate (CID 12768473) is (2-methylcyclopentyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-methylcyclopentyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-methylcyclopentyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCCC2C)cc1.
What is the InChIKey of (2-methylcyclopentyl) 4-methylbenzenesulfonate?
The InChIKey is WHARVEMTFAGNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-10-6-8-12(9-7-10)17(14,15)16-13-5-3-4-11(13)2/h6-9,11,13H,3-5H2,1-2H3.
What are the key properties of (2-methylcyclopentyl) 4-methylbenzenesulfonate?
(2-methylcyclopentyl) 4-methylbenzenesulfonate has a molecular weight of 254.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclopentyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 12768473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).