ethyl 4-methyl-3-(1-methylcyclopropyl)benzenesulfonate

C13H18O3S — CID 175486684

IUPACethyl 4-methyl-3-(1-methylcyclopropyl)benzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)c(C2(C)CC2)c1
InChIInChI=1S/C13H18O3S/c1-4-16-17(14,15)11-6-5-10(2)12(9-11)13(3)7-8-13/h5-6,9H,4,7-8H2,1-3H3
InChIKeyXLJSNSDWFGXWTJ-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.77
Rot. Bonds4

About ethyl 4-methyl-3-(1-methylcyclopropyl)benzenesulfonate

ethyl 4-methyl-3-(1-methylcyclopropyl)benzenesulfonate (PubChem CID 175486684) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is ethyl 4-methyl-3-(1-methylcyclopropyl)benzenesulfonate.

Molecular Properties

Compound Nameethyl 4-methyl-3-(1-methylcyclopropyl)benzenesulfonate
PubChem CID175486684
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Nameethyl 4-methyl-3-(1-methylcyclopropyl)benzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)c(C2(C)CC2)c1
InChIInChI=1S/C13H18O3S/c1-4-16-17(14,15)11-6-5-10(2)12(9-11)13(3)7-8-13/h5-6,9H,4,7-8H2,1-3H3
InChIKeyXLJSNSDWFGXWTJ-UHFFFAOYSA-N
XLogP2.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.77
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

ethyl 3-cyclopropyloxy-4-methylbenzenesulfonate
CID 175173261
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
ethyl 4-methyl-3-(4-methyl-1,3-thiazol-5-yl)benzenesulfonate
CID 57086508
ethyl 4-methyl-3-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 150963148
ethyl naphthalene-2-sulfonate;iron
CID 87451141
ethyl 4-fluorobenzenesulfonate
CID 15066302
ethyl 3-fluorobenzenesulfonate
CID 15066297
ethyl 3-ethylbenzenesulfonate
CID 22762316
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
ethyl 4-(hydroxymethyl)benzenesulfonate
CID 141309025
propyl 3-(2-methoxyethoxy)-4-methylbenzenesulfonate
CID 175217951

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-(1-methylcyclopropyl)benzenesulfonate?
The IUPAC name of ethyl 4-methyl-3-(1-methylcyclopropyl)benzenesulfonate (CID 175486684) is ethyl 4-methyl-3-(1-methylcyclopropyl)benzenesulfonate.
What is the SMILES notation for ethyl 4-methyl-3-(1-methylcyclopropyl)benzenesulfonate?
The canonical SMILES for ethyl 4-methyl-3-(1-methylcyclopropyl)benzenesulfonate is CCOS(=O)(=O)c1ccc(C)c(C2(C)CC2)c1.
What is the InChIKey of ethyl 4-methyl-3-(1-methylcyclopropyl)benzenesulfonate?
The InChIKey is XLJSNSDWFGXWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-4-16-17(14,15)11-6-5-10(2)12(9-11)13(3)7-8-13/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of ethyl 4-methyl-3-(1-methylcyclopropyl)benzenesulfonate?
ethyl 4-methyl-3-(1-methylcyclopropyl)benzenesulfonate has a molecular weight of 254.35 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-(1-methylcyclopropyl)benzenesulfonate is sourced from PubChem (CID 175486684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).