1-phenylpent-4-enyl 4-methylbenzenesulfonate

C18H20O3S — CID 11174533

IUPAC1-phenylpent-4-enyl 4-methylbenzenesulfonate
SMILESC=CCCC(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H20O3S/c1-3-4-10-18(16-8-6-5-7-9-16)21-22(19,20)17-13-11-15(2)12-14-17/h3,5-9,11-14,18H,1,4,10H2,2H3
InChIKeyRCXACIVZUCHSBG-UHFFFAOYSA-N
MW316.42 g/mol
LogP4.41
Rot. Bonds7

About 1-phenylpent-4-enyl 4-methylbenzenesulfonate

1-phenylpent-4-enyl 4-methylbenzenesulfonate (PubChem CID 11174533) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 1-phenylpent-4-enyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-phenylpent-4-enyl 4-methylbenzenesulfonate
PubChem CID11174533
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name1-phenylpent-4-enyl 4-methylbenzenesulfonate
SMILESC=CCCC(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H20O3S/c1-3-4-10-18(16-8-6-5-7-9-16)21-22(19,20)17-13-11-15(2)12-14-17/h3,5-9,11-14,18H,1,4,10H2,2H3
InChIKeyRCXACIVZUCHSBG-UHFFFAOYSA-N
XLogP4.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.41
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

[(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate
CID 71682114
oct-7-en-2-yl 4-methylbenzenesulfonate
CID 123961588
[(2S)-oct-7-en-2-yl] 4-methylbenzenesulfonate
CID 90399722
(1R,2S)-2-(4-methylphenyl)sulfonyl-1-phenylhex-5-en-1-ol
CID 95987679
[(5R)-5-methylnon-8-en-3-yl] 4-methylbenzenesulfonate
CID 89156244
3-(4-methylphenyl)sulfonyloxynon-8-enyl 4-methylbenzenesulfonate
CID 15155889
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
[(3S)-4-iodo-1-phenyl-3-triethylsilyloxybutyl] 4-methylbenzenesulfonate
CID 87332383
(1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
CID 11782120
[(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate
CID 135041566
[(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
CID 11070409
[(2R,6S)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
CID 11059426

Frequently Asked Questions

What is the IUPAC name of 1-phenylpent-4-enyl 4-methylbenzenesulfonate?
The IUPAC name of 1-phenylpent-4-enyl 4-methylbenzenesulfonate (CID 11174533) is 1-phenylpent-4-enyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-phenylpent-4-enyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-phenylpent-4-enyl 4-methylbenzenesulfonate is C=CCCC(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of 1-phenylpent-4-enyl 4-methylbenzenesulfonate?
The InChIKey is RCXACIVZUCHSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-3-4-10-18(16-8-6-5-7-9-16)21-22(19,20)17-13-11-15(2)12-14-17/h3,5-9,11-14,18H,1,4,10H2,2H3.
What are the key properties of 1-phenylpent-4-enyl 4-methylbenzenesulfonate?
1-phenylpent-4-enyl 4-methylbenzenesulfonate has a molecular weight of 316.42 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpent-4-enyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11174533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).