(5-methyl-2-phenylhex-4-enyl) 4-methylbenzenesulfonate

C20H24O3S — CID 11279388

IUPAC(5-methyl-2-phenylhex-4-enyl) 4-methylbenzenesulfonate
SMILESCC(C)=CCC(COS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H24O3S/c1-16(2)9-12-19(18-7-5-4-6-8-18)15-23-24(21,22)20-13-10-17(3)11-14-20/h4-11,13-14,19H,12,15H2,1-3H3
InChIKeyLWTQSPPKDOKTAY-UHFFFAOYSA-N
MW344.48 g/mol
LogP4.84
Rot. Bonds7

About (5-methyl-2-phenylhex-4-enyl) 4-methylbenzenesulfonate

(5-methyl-2-phenylhex-4-enyl) 4-methylbenzenesulfonate (PubChem CID 11279388) has the molecular formula C20H24O3S and a molecular weight of 344.48 g/mol. Its IUPAC name is (5-methyl-2-phenylhex-4-enyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-methyl-2-phenylhex-4-enyl) 4-methylbenzenesulfonate
PubChem CID11279388
Molecular FormulaC20H24O3S
Molecular Weight344.48 g/mol
Exact Mass344.14
IUPAC Name(5-methyl-2-phenylhex-4-enyl) 4-methylbenzenesulfonate
SMILESCC(C)=CCC(COS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H24O3S/c1-16(2)9-12-19(18-7-5-4-6-8-18)15-23-24(21,22)20-13-10-17(3)11-14-20/h4-11,13-14,19H,12,15H2,1-3H3
InChIKeyLWTQSPPKDOKTAY-UHFFFAOYSA-N
XLogP4.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.84
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

[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
[(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 10084502
[(2S)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate
CID 102000036
[2-(2-methoxypropan-2-yloxy)-2-phenylethyl] 4-methylbenzenesulfonate
CID 87788497
[(2R)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate
CID 102000035
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 10757322
[(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate
CID 99689503
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2S,3S)-3-(1-hydroxyethenoxy)-2-methylpentyl] 4-methylbenzenesulfonate
CID 10313555
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenylhex-4-enyl) 4-methylbenzenesulfonate?
The IUPAC name of (5-methyl-2-phenylhex-4-enyl) 4-methylbenzenesulfonate (CID 11279388) is (5-methyl-2-phenylhex-4-enyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (5-methyl-2-phenylhex-4-enyl) 4-methylbenzenesulfonate?
The canonical SMILES for (5-methyl-2-phenylhex-4-enyl) 4-methylbenzenesulfonate is CC(C)=CCC(COS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of (5-methyl-2-phenylhex-4-enyl) 4-methylbenzenesulfonate?
The InChIKey is LWTQSPPKDOKTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3S/c1-16(2)9-12-19(18-7-5-4-6-8-18)15-23-24(21,22)20-13-10-17(3)11-14-20/h4-11,13-14,19H,12,15H2,1-3H3.
What are the key properties of (5-methyl-2-phenylhex-4-enyl) 4-methylbenzenesulfonate?
(5-methyl-2-phenylhex-4-enyl) 4-methylbenzenesulfonate has a molecular weight of 344.48 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenylhex-4-enyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 11279388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).