[(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate

C18H20O3S — CID 19837254

IUPAC[(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H20O3S/c1-16-11-13-18(14-12-16)22(19,20)21-15-7-3-6-10-17-8-4-2-5-9-17/h2,4-6,8-14H,3,7,15H2,1H3/b10-6+
InChIKeyBDNGTCGXMAKOHF-UXBLZVDNSA-N
MW316.42 g/mol
LogP4.19
Rot. Bonds7

About [(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate

[(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate (PubChem CID 19837254) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is [(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
PubChem CID19837254
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name[(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H20O3S/c1-16-11-13-18(14-12-16)22(19,20)21-15-7-3-6-10-17-8-4-2-5-9-17/h2,4-6,8-14H,3,7,15H2,1H3/b10-6+
InChIKeyBDNGTCGXMAKOHF-UXBLZVDNSA-N
XLogP4.19
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 ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[dimethyl(phenyl)silyl]hex-5-enyl 4-methylbenzenesulfonate
CID 135050406
[(E)-2-phenylethenyl] 4-methylbenzenesulfonate
CID 42643365
(E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate
CID 90871798
non-3-enyl 4-methylbenzenesulfonate
CID 73182731
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate
CID 14189671
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
(4-methylphenyl)-oxo-(3-phenylprop-2-enoxy)-sulfanylidene-λ6-sulfane
CID 54209699
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
3-diphenylphosphorylpropyl 4-methylbenzenesulfonate
CID 10341723
3-trityloxypropyl 4-methylbenzenesulfonate
CID 24824425
[(Z)-octadec-9-enyl] benzenesulfonate
CID 87391110
3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate
CID 88637088

Frequently Asked Questions

What is the IUPAC name of [(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate (CID 19837254) is [(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC/C=C/c2ccccc2)cc1.
What is the InChIKey of [(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate?
The InChIKey is BDNGTCGXMAKOHF-UXBLZVDNSA-N. The full InChI is InChI=1S/C18H20O3S/c1-16-11-13-18(14-12-16)22(19,20)21-15-7-3-6-10-17-8-4-2-5-9-17/h2,4-6,8-14H,3,7,15H2,1H3/b10-6+.
What are the key properties of [(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate?
[(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate has a molecular weight of 316.42 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 19837254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).