sulfanyl (Z)-3-fluoro-2-(trifluoromethyl)prop-2-enoate

C4H2F4O2S — CID 130234951

IUPACsulfanyl (Z)-3-fluoro-2-(trifluoromethyl)prop-2-enoate
SMILESO=C(OS)/C(=C/F)C(F)(F)F
InChIInChI=1S/C4H2F4O2S/c5-1-2(3(9)10-11)4(6,7)8/h1,11H/b2-1-
InChIKeyJABUIKNJVMEPCP-UPHRSURJSA-N
MW190.12 g/mol
LogP1.79
Rot. Bonds1

About sulfanyl (Z)-3-fluoro-2-(trifluoromethyl)prop-2-enoate

sulfanyl (Z)-3-fluoro-2-(trifluoromethyl)prop-2-enoate (PubChem CID 130234951) has the molecular formula C4H2F4O2S and a molecular weight of 190.12 g/mol. Its IUPAC name is sulfanyl (Z)-3-fluoro-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namesulfanyl (Z)-3-fluoro-2-(trifluoromethyl)prop-2-enoate
PubChem CID130234951
Molecular FormulaC4H2F4O2S
Molecular Weight190.12 g/mol
Exact Mass189.97
IUPAC Namesulfanyl (Z)-3-fluoro-2-(trifluoromethyl)prop-2-enoate
SMILESO=C(OS)/C(=C/F)C(F)(F)F
InChIInChI=1S/C4H2F4O2S/c5-1-2(3(9)10-11)4(6,7)8/h1,11H/b2-1-
InChIKeyJABUIKNJVMEPCP-UPHRSURJSA-N
XLogP1.79
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.12
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(Trifluoromethyl)prop-2-enoate
CID 7023093
Sodium;2-(trifluoromethyl)prop-2-enoate
CID 23665415
3-Fluoro-2-(trifluoromethyl)prop-2-enoic acid
CID 54420498
Difluoromethyl 2-(trifluoromethyl)prop-2-enoate
CID 87786356
(E)-3-fluoro-2-(trifluoromethyl)prop-2-enoic acid
CID 88062563
Lithium;2-(trifluoromethyl)prop-2-enoate
CID 88326849
2-(Trifluoromethyl)prop-2-enoyl 2-(trifluoromethyl)prop-2-eneperoxoate
CID 88381432
Potassium 2-(trifluoromethyl)prop-2-enoate
CID 88657790
Cesium 2-(trifluoromethyl)prop-2-enoate
CID 140236478
Trifluoromethyl 2-(trifluoromethyl)prop-2-enoate
CID 141294123
Fluoro 2-(trifluoromethyl)prop-2-enoate
CID 143067074
Iodo 2-(trifluoromethyl)prop-2-enoate
CID 146437740

Frequently Asked Questions

What is the IUPAC name of sulfanyl (Z)-3-fluoro-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of sulfanyl (Z)-3-fluoro-2-(trifluoromethyl)prop-2-enoate (CID 130234951) is sulfanyl (Z)-3-fluoro-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for sulfanyl (Z)-3-fluoro-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for sulfanyl (Z)-3-fluoro-2-(trifluoromethyl)prop-2-enoate is O=C(OS)/C(=C/F)C(F)(F)F.
What is the InChIKey of sulfanyl (Z)-3-fluoro-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is JABUIKNJVMEPCP-UPHRSURJSA-N. The full InChI is InChI=1S/C4H2F4O2S/c5-1-2(3(9)10-11)4(6,7)8/h1,11H/b2-1-.
What are the key properties of sulfanyl (Z)-3-fluoro-2-(trifluoromethyl)prop-2-enoate?
sulfanyl (Z)-3-fluoro-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 190.12 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl (Z)-3-fluoro-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 130234951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).