2-prop-2-enoxypropyl 4-methylbenzenesulfonate

C13H18O4S — CID 130148646

IUPAC2-prop-2-enoxypropyl 4-methylbenzenesulfonate
SMILESC=CCOC(C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O4S/c1-4-9-16-12(3)10-17-18(14,15)13-7-5-11(2)6-8-13/h4-8,12H,1,9-10H2,2-3H3
InChIKeyRQBAKJBQFRDTGX-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.29
Rot. Bonds7

About 2-prop-2-enoxypropyl 4-methylbenzenesulfonate

2-prop-2-enoxypropyl 4-methylbenzenesulfonate (PubChem CID 130148646) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-prop-2-enoxypropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-prop-2-enoxypropyl 4-methylbenzenesulfonate
PubChem CID130148646
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name2-prop-2-enoxypropyl 4-methylbenzenesulfonate
SMILESC=CCOC(C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O4S/c1-4-9-16-12(3)10-17-18(14,15)13-7-5-11(2)6-8-13/h4-8,12H,1,9-10H2,2-3H3
InChIKeyRQBAKJBQFRDTGX-UHFFFAOYSA-N
XLogP2.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(2R)-2-butoxypropyl] 4-methylbenzenesulfonate
CID 54364597
[(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate
CID 135041566
2-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]propyl prop-2-enoate
CID 175182985
[(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
CID 11070409
[(2R,6S)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
CID 11059426
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
2-hexadecoxybut-3-enyl 4-methylbenzenesulfonate
CID 54123673
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074
2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 76824489
[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl] butanoate
CID 14153954
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoxypropyl 4-methylbenzenesulfonate?
The IUPAC name of 2-prop-2-enoxypropyl 4-methylbenzenesulfonate (CID 130148646) is 2-prop-2-enoxypropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-prop-2-enoxypropyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-prop-2-enoxypropyl 4-methylbenzenesulfonate is C=CCOC(C)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-prop-2-enoxypropyl 4-methylbenzenesulfonate?
The InChIKey is RQBAKJBQFRDTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-4-9-16-12(3)10-17-18(14,15)13-7-5-11(2)6-8-13/h4-8,12H,1,9-10H2,2-3H3.
What are the key properties of 2-prop-2-enoxypropyl 4-methylbenzenesulfonate?
2-prop-2-enoxypropyl 4-methylbenzenesulfonate has a molecular weight of 270.35 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoxypropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 130148646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).