[(Z)-2-fluoro-1-phenylprop-1-enyl] 4-methylbenzenesulfonate

C16H15FO3S — CID 139093536

IUPAC[(Z)-2-fluoro-1-phenylprop-1-enyl] 4-methylbenzenesulfonate
SMILESC/C(F)=C(/OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C16H15FO3S/c1-12-8-10-15(11-9-12)21(18,19)20-16(13(2)17)14-6-4-3-5-7-14/h3-11H,1-2H3/b16-13-
InChIKeyTZFXLZLPZJNLBP-SSZFMOIBSA-N
MW306.36 g/mol
LogP4.06
Rot. Bonds4

About [(Z)-2-fluoro-1-phenylprop-1-enyl] 4-methylbenzenesulfonate

[(Z)-2-fluoro-1-phenylprop-1-enyl] 4-methylbenzenesulfonate (PubChem CID 139093536) has the molecular formula C16H15FO3S and a molecular weight of 306.36 g/mol. Its IUPAC name is [(Z)-2-fluoro-1-phenylprop-1-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-2-fluoro-1-phenylprop-1-enyl] 4-methylbenzenesulfonate
PubChem CID139093536
Molecular FormulaC16H15FO3S
Molecular Weight306.36 g/mol
Exact Mass306.07
IUPAC Name[(Z)-2-fluoro-1-phenylprop-1-enyl] 4-methylbenzenesulfonate
SMILESC/C(F)=C(/OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C16H15FO3S/c1-12-8-10-15(11-9-12)21(18,19)20-16(13(2)17)14-6-4-3-5-7-14/h3-11H,1-2H3/b16-13-
InChIKeyTZFXLZLPZJNLBP-SSZFMOIBSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.06
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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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-fluoro-1-phenylprop-1-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-2-fluoro-1-phenylprop-1-enyl] 4-methylbenzenesulfonate (CID 139093536) is [(Z)-2-fluoro-1-phenylprop-1-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-2-fluoro-1-phenylprop-1-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-2-fluoro-1-phenylprop-1-enyl] 4-methylbenzenesulfonate is C/C(F)=C(/OS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of [(Z)-2-fluoro-1-phenylprop-1-enyl] 4-methylbenzenesulfonate?
The InChIKey is TZFXLZLPZJNLBP-SSZFMOIBSA-N. The full InChI is InChI=1S/C16H15FO3S/c1-12-8-10-15(11-9-12)21(18,19)20-16(13(2)17)14-6-4-3-5-7-14/h3-11H,1-2H3/b16-13-.
What are the key properties of [(Z)-2-fluoro-1-phenylprop-1-enyl] 4-methylbenzenesulfonate?
[(Z)-2-fluoro-1-phenylprop-1-enyl] 4-methylbenzenesulfonate has a molecular weight of 306.36 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-fluoro-1-phenylprop-1-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139093536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).