methyl 4-[(E)-1-fluoro-2-phenylprop-1-enyl]sulfanylbenzoate

C17H15FO2S — CID 101481696

IUPACmethyl 4-[(E)-1-fluoro-2-phenylprop-1-enyl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(S/C(F)=C(\C)c2ccccc2)cc1
InChIInChI=1S/C17H15FO2S/c1-12(13-6-4-3-5-7-13)16(18)21-15-10-8-14(9-11-15)17(19)20-2/h3-11H,1-2H3/b16-12+
InChIKeyQCVIVNXOLWMTHT-FOWTUZBSSA-N
MW302.37 g/mol
LogP4.92
Rot. Bonds4

About methyl 4-[(E)-1-fluoro-2-phenylprop-1-enyl]sulfanylbenzoate

methyl 4-[(E)-1-fluoro-2-phenylprop-1-enyl]sulfanylbenzoate (PubChem CID 101481696) has the molecular formula C17H15FO2S and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 4-[(E)-1-fluoro-2-phenylprop-1-enyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-1-fluoro-2-phenylprop-1-enyl]sulfanylbenzoate
PubChem CID101481696
Molecular FormulaC17H15FO2S
Molecular Weight302.37 g/mol
Exact Mass302.08
IUPAC Namemethyl 4-[(E)-1-fluoro-2-phenylprop-1-enyl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(S/C(F)=C(\C)c2ccccc2)cc1
InChIInChI=1S/C17H15FO2S/c1-12(13-6-4-3-5-7-13)16(18)21-15-10-8-14(9-11-15)17(19)20-2/h3-11H,1-2H3/b16-12+
InChIKeyQCVIVNXOLWMTHT-FOWTUZBSSA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-1-fluoro-2-phenylprop-1-enyl]sulfanylbenzoate?
The IUPAC name of methyl 4-[(E)-1-fluoro-2-phenylprop-1-enyl]sulfanylbenzoate (CID 101481696) is methyl 4-[(E)-1-fluoro-2-phenylprop-1-enyl]sulfanylbenzoate.
What is the SMILES notation for methyl 4-[(E)-1-fluoro-2-phenylprop-1-enyl]sulfanylbenzoate?
The canonical SMILES for methyl 4-[(E)-1-fluoro-2-phenylprop-1-enyl]sulfanylbenzoate is COC(=O)c1ccc(S/C(F)=C(\C)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[(E)-1-fluoro-2-phenylprop-1-enyl]sulfanylbenzoate?
The InChIKey is QCVIVNXOLWMTHT-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H15FO2S/c1-12(13-6-4-3-5-7-13)16(18)21-15-10-8-14(9-11-15)17(19)20-2/h3-11H,1-2H3/b16-12+.
What are the key properties of methyl 4-[(E)-1-fluoro-2-phenylprop-1-enyl]sulfanylbenzoate?
methyl 4-[(E)-1-fluoro-2-phenylprop-1-enyl]sulfanylbenzoate has a molecular weight of 302.37 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-1-fluoro-2-phenylprop-1-enyl]sulfanylbenzoate is sourced from PubChem (CID 101481696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).