(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate

C14H20O3S — CID 90163419

IUPAC(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
SMILESCCC1CC(COS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C14H20O3S/c1-3-12-8-13(9-12)10-17-18(15,16)14-6-4-11(2)5-7-14/h4-7,12-13H,3,8-10H2,1-2H3
InChIKeyXHDRVJKEDACPQS-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.14
Rot. Bonds5

About (3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate

(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate (PubChem CID 90163419) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is (3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
PubChem CID90163419
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
SMILESCCC1CC(COS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C14H20O3S/c1-3-12-8-13(9-12)10-17-18(15,16)14-6-4-11(2)5-7-14/h4-7,12-13H,3,8-10H2,1-2H3
InChIKeyXHDRVJKEDACPQS-UHFFFAOYSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.14
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

(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
[(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
CID 134842633
[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
CID 87549085
diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate
CID 139713306
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
2-[(1S,2R)-2-ethylcyclopropyl]ethyl 4-methylbenzenesulfonate
CID 23655783
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
CID 86732597

Frequently Asked Questions

What is the IUPAC name of (3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate (CID 90163419) is (3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate is CCC1CC(COS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of (3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate?
The InChIKey is XHDRVJKEDACPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-3-12-8-13(9-12)10-17-18(15,16)14-6-4-11(2)5-7-14/h4-7,12-13H,3,8-10H2,1-2H3.
What are the key properties of (3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate?
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate has a molecular weight of 268.38 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 90163419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).