[(E)-2-phenylethenyl] 4-methylbenzenesulfonate

C15H14O3S — CID 42643365

IUPAC[(E)-2-phenylethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/C=C/c2ccccc2)cc1
InChIInChI=1S/C15H14O3S/c1-13-7-9-15(10-8-13)19(16,17)18-12-11-14-5-3-2-4-6-14/h2-12H,1H3/b12-11+
InChIKeyBYOQRNLPTNREPV-VAWYXSNFSA-N
MW274.34 g/mol
LogP3.37
Rot. Bonds4

About [(E)-2-phenylethenyl] 4-methylbenzenesulfonate

[(E)-2-phenylethenyl] 4-methylbenzenesulfonate (PubChem CID 42643365) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is [(E)-2-phenylethenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-2-phenylethenyl] 4-methylbenzenesulfonate
PubChem CID42643365
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name[(E)-2-phenylethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/C=C/c2ccccc2)cc1
InChIInChI=1S/C15H14O3S/c1-13-7-9-15(10-8-13)19(16,17)18-12-11-14-5-3-2-4-6-14/h2-12H,1H3/b12-11+
InChIKeyBYOQRNLPTNREPV-VAWYXSNFSA-N
XLogP3.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 19837254
CID 172832432
CID 172832432
[(E)-benzylideneamino] 4-methylbenzenesulfonate
CID 20702846
but-1-enyl benzenesulfonate
CID 142644575
3,3,3-triiodoprop-1-enyl 4-methylbenzenesulfonate
CID 139788027
(4-methylphenyl)-oxo-(3-phenylprop-2-enoxy)-sulfanylidene-λ6-sulfane
CID 54209699
[(E)-1-methylsulfanyl-2-phenylethenyl] 4-methylbenzenesulfonate
CID 134921130
CID 87702131
CID 87702131
4-methyl-N-[(2Z,4E)-5-phenylpenta-2,4-dienyl]benzenesulfonamide
CID 10519274
4-methyl-N'-[(E)-2-phenylethenyl]sulfonylbenzenesulfonohydrazide
CID 8500656
4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium
CID 10542631
ethyl 2-phenylethenesulfonate;toluene
CID 162188336

Frequently Asked Questions

What is the IUPAC name of [(E)-2-phenylethenyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-2-phenylethenyl] 4-methylbenzenesulfonate (CID 42643365) is [(E)-2-phenylethenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-2-phenylethenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-2-phenylethenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/C=C/c2ccccc2)cc1.
What is the InChIKey of [(E)-2-phenylethenyl] 4-methylbenzenesulfonate?
The InChIKey is BYOQRNLPTNREPV-VAWYXSNFSA-N. The full InChI is InChI=1S/C15H14O3S/c1-13-7-9-15(10-8-13)19(16,17)18-12-11-14-5-3-2-4-6-14/h2-12H,1H3/b12-11+.
What are the key properties of [(E)-2-phenylethenyl] 4-methylbenzenesulfonate?
[(E)-2-phenylethenyl] 4-methylbenzenesulfonate has a molecular weight of 274.34 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-phenylethenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 42643365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).