2-methylprop-2-enyl 4-methylbenzenesulfonate

C11H14O3S — CID 10955266

IUPAC2-methylprop-2-enyl 4-methylbenzenesulfonate
SMILESC=C(C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14O3S/c1-9(2)8-14-15(12,13)11-6-4-10(3)5-7-11/h4-7H,1,8H2,2-3H3
InChIKeyIBBNSZMBFUSDCW-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.28
Rot. Bonds4

About 2-methylprop-2-enyl 4-methylbenzenesulfonate

2-methylprop-2-enyl 4-methylbenzenesulfonate (PubChem CID 10955266) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-methylprop-2-enyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-methylprop-2-enyl 4-methylbenzenesulfonate
PubChem CID10955266
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name2-methylprop-2-enyl 4-methylbenzenesulfonate
SMILESC=C(C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14O3S/c1-9(2)8-14-15(12,13)11-6-4-10(3)5-7-11/h4-7H,1,8H2,2-3H3
InChIKeyIBBNSZMBFUSDCW-UHFFFAOYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
(3-chloro-2-oxopropyl) 4-methylbenzenesulfonate
CID 15642852
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
2-(benzenesulfinyl)prop-2-enyl 4-methylbenzenesulfonate
CID 10991313
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 88550534
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
acetamidomethyl 4-methylbenzenesulfonate
CID 142756617
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate
CID 25240668

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 4-methylbenzenesulfonate?
The IUPAC name of 2-methylprop-2-enyl 4-methylbenzenesulfonate (CID 10955266) is 2-methylprop-2-enyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-methylprop-2-enyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-methylprop-2-enyl 4-methylbenzenesulfonate is C=C(C)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-methylprop-2-enyl 4-methylbenzenesulfonate?
The InChIKey is IBBNSZMBFUSDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-9(2)8-14-15(12,13)11-6-4-10(3)5-7-11/h4-7H,1,8H2,2-3H3.
What are the key properties of 2-methylprop-2-enyl 4-methylbenzenesulfonate?
2-methylprop-2-enyl 4-methylbenzenesulfonate has a molecular weight of 226.30 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10955266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).