methyl (E)-3-fluoro-3-(4-hydroxy-2-methylphenyl)sulfanyl-2-(trifluoromethyl)prop-2-enoate

C12H10F4O3S — CID 5367080

IUPACmethyl (E)-3-fluoro-3-(4-hydroxy-2-methylphenyl)sulfanyl-2-(trifluoromethyl)prop-2-enoate
SMILESCOC(=O)/C(=C(/F)Sc1ccc(O)cc1C)C(F)(F)F
InChIInChI=1S/C12H10F4O3S/c1-6-5-7(17)3-4-8(6)20-10(13)9(11(18)19-2)12(14,15)16/h3-5,17H,1-2H3/b10-9+
InChIKeyHJQYAKAIBONHDT-MDZDMXLPSA-N
MW310.27 g/mol
LogP3.71
Rot. Bonds3

About methyl (E)-3-fluoro-3-(4-hydroxy-2-methylphenyl)sulfanyl-2-(trifluoromethyl)prop-2-enoate

methyl (E)-3-fluoro-3-(4-hydroxy-2-methylphenyl)sulfanyl-2-(trifluoromethyl)prop-2-enoate (PubChem CID 5367080) has the molecular formula C12H10F4O3S and a molecular weight of 310.27 g/mol. Its IUPAC name is methyl (E)-3-fluoro-3-(4-hydroxy-2-methylphenyl)sulfanyl-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-fluoro-3-(4-hydroxy-2-methylphenyl)sulfanyl-2-(trifluoromethyl)prop-2-enoate
PubChem CID5367080
Molecular FormulaC12H10F4O3S
Molecular Weight310.27 g/mol
Exact Mass310.03
IUPAC Namemethyl (E)-3-fluoro-3-(4-hydroxy-2-methylphenyl)sulfanyl-2-(trifluoromethyl)prop-2-enoate
SMILESCOC(=O)/C(=C(/F)Sc1ccc(O)cc1C)C(F)(F)F
InChIInChI=1S/C12H10F4O3S/c1-6-5-7(17)3-4-8(6)20-10(13)9(11(18)19-2)12(14,15)16/h3-5,17H,1-2H3/b10-9+
InChIKeyHJQYAKAIBONHDT-MDZDMXLPSA-N
XLogP3.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-fluoro-3-(4-hydroxy-2-methylphenyl)sulfanyl-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-fluoro-3-(4-hydroxy-2-methylphenyl)sulfanyl-2-(trifluoromethyl)prop-2-enoate (CID 5367080) is methyl (E)-3-fluoro-3-(4-hydroxy-2-methylphenyl)sulfanyl-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-fluoro-3-(4-hydroxy-2-methylphenyl)sulfanyl-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-fluoro-3-(4-hydroxy-2-methylphenyl)sulfanyl-2-(trifluoromethyl)prop-2-enoate is COC(=O)/C(=C(/F)Sc1ccc(O)cc1C)C(F)(F)F.
What is the InChIKey of methyl (E)-3-fluoro-3-(4-hydroxy-2-methylphenyl)sulfanyl-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is HJQYAKAIBONHDT-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H10F4O3S/c1-6-5-7(17)3-4-8(6)20-10(13)9(11(18)19-2)12(14,15)16/h3-5,17H,1-2H3/b10-9+.
What are the key properties of methyl (E)-3-fluoro-3-(4-hydroxy-2-methylphenyl)sulfanyl-2-(trifluoromethyl)prop-2-enoate?
methyl (E)-3-fluoro-3-(4-hydroxy-2-methylphenyl)sulfanyl-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 310.27 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-fluoro-3-(4-hydroxy-2-methylphenyl)sulfanyl-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 5367080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).