[3-methyl-4-[(E)-1,3,3,3-tetrafluoro-2-methoxycarbonylprop-1-enyl]sulfanylphenyl] benzoate

C19H14F4O4S — CID 5292343

IUPAC[3-methyl-4-[(E)-1,3,3,3-tetrafluoro-2-methoxycarbonylprop-1-enyl]sulfanylphenyl] benzoate
SMILESCOC(=O)/C(=C(/F)Sc1ccc(OC(=O)c2ccccc2)cc1C)C(F)(F)F
InChIInChI=1S/C19H14F4O4S/c1-11-10-13(27-17(24)12-6-4-3-5-7-12)8-9-14(11)28-16(20)15(18(25)26-2)19(21,22)23/h3-10H,1-2H3/b16-15+
InChIKeyDVPPRUYHTYYJMH-FOCLMDBBSA-N
MW414.38 g/mol
LogP5.22
Rot. Bonds5

About [3-methyl-4-[(E)-1,3,3,3-tetrafluoro-2-methoxycarbonylprop-1-enyl]sulfanylphenyl] benzoate

[3-methyl-4-[(E)-1,3,3,3-tetrafluoro-2-methoxycarbonylprop-1-enyl]sulfanylphenyl] benzoate (PubChem CID 5292343) has the molecular formula C19H14F4O4S and a molecular weight of 414.38 g/mol. Its IUPAC name is [3-methyl-4-[(E)-1,3,3,3-tetrafluoro-2-methoxycarbonylprop-1-enyl]sulfanylphenyl] benzoate.

Molecular Properties

Compound Name[3-methyl-4-[(E)-1,3,3,3-tetrafluoro-2-methoxycarbonylprop-1-enyl]sulfanylphenyl] benzoate
PubChem CID5292343
Molecular FormulaC19H14F4O4S
Molecular Weight414.38 g/mol
Exact Mass414.05
IUPAC Name[3-methyl-4-[(E)-1,3,3,3-tetrafluoro-2-methoxycarbonylprop-1-enyl]sulfanylphenyl] benzoate
SMILESCOC(=O)/C(=C(/F)Sc1ccc(OC(=O)c2ccccc2)cc1C)C(F)(F)F
InChIInChI=1S/C19H14F4O4S/c1-11-10-13(27-17(24)12-6-4-3-5-7-12)8-9-14(11)28-16(20)15(18(25)26-2)19(21,22)23/h3-10H,1-2H3/b16-15+
InChIKeyDVPPRUYHTYYJMH-FOCLMDBBSA-N
XLogP5.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.38
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[(E)-1,3,3,3-tetrafluoro-2-methoxycarbonylprop-1-enyl]sulfanylphenyl] benzoate?
The IUPAC name of [3-methyl-4-[(E)-1,3,3,3-tetrafluoro-2-methoxycarbonylprop-1-enyl]sulfanylphenyl] benzoate (CID 5292343) is [3-methyl-4-[(E)-1,3,3,3-tetrafluoro-2-methoxycarbonylprop-1-enyl]sulfanylphenyl] benzoate.
What is the SMILES notation for [3-methyl-4-[(E)-1,3,3,3-tetrafluoro-2-methoxycarbonylprop-1-enyl]sulfanylphenyl] benzoate?
The canonical SMILES for [3-methyl-4-[(E)-1,3,3,3-tetrafluoro-2-methoxycarbonylprop-1-enyl]sulfanylphenyl] benzoate is COC(=O)/C(=C(/F)Sc1ccc(OC(=O)c2ccccc2)cc1C)C(F)(F)F.
What is the InChIKey of [3-methyl-4-[(E)-1,3,3,3-tetrafluoro-2-methoxycarbonylprop-1-enyl]sulfanylphenyl] benzoate?
The InChIKey is DVPPRUYHTYYJMH-FOCLMDBBSA-N. The full InChI is InChI=1S/C19H14F4O4S/c1-11-10-13(27-17(24)12-6-4-3-5-7-12)8-9-14(11)28-16(20)15(18(25)26-2)19(21,22)23/h3-10H,1-2H3/b16-15+.
What are the key properties of [3-methyl-4-[(E)-1,3,3,3-tetrafluoro-2-methoxycarbonylprop-1-enyl]sulfanylphenyl] benzoate?
[3-methyl-4-[(E)-1,3,3,3-tetrafluoro-2-methoxycarbonylprop-1-enyl]sulfanylphenyl] benzoate has a molecular weight of 414.38 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[(E)-1,3,3,3-tetrafluoro-2-methoxycarbonylprop-1-enyl]sulfanylphenyl] benzoate is sourced from PubChem (CID 5292343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).