ethyl (E)-4-(pentafluoro-λ6-sulfanyl)hept-2-enoate

C9H15F5O2S — CID 25263683

IUPACethyl (E)-4-(pentafluoro-λ6-sulfanyl)hept-2-enoate
SMILESCCCC(/C=C/C(=O)OCC)S(F)(F)(F)(F)F
InChIInChI=1S/C9H15F5O2S/c1-3-5-8(17(10,11,12,13)14)6-7-9(15)16-4-2/h6-8H,3-5H2,1-2H3/b7-6+
InChIKeyZGEZNJSWDISGOI-VOTSOKGWSA-N
MW282.27 g/mol
LogP4.57
Rot. Bonds6

About ethyl (E)-4-(pentafluoro-λ6-sulfanyl)hept-2-enoate

ethyl (E)-4-(pentafluoro-λ6-sulfanyl)hept-2-enoate (PubChem CID 25263683) has the molecular formula C9H15F5O2S and a molecular weight of 282.27 g/mol. Its IUPAC name is ethyl (E)-4-(pentafluoro-λ6-sulfanyl)hept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(pentafluoro-λ6-sulfanyl)hept-2-enoate
PubChem CID25263683
Molecular FormulaC9H15F5O2S
Molecular Weight282.27 g/mol
Exact Mass282.07
IUPAC Nameethyl (E)-4-(pentafluoro-λ6-sulfanyl)hept-2-enoate
SMILESCCCC(/C=C/C(=O)OCC)S(F)(F)(F)(F)F
InChIInChI=1S/C9H15F5O2S/c1-3-5-8(17(10,11,12,13)14)6-7-9(15)16-4-2/h6-8H,3-5H2,1-2H3/b7-6+
InChIKeyZGEZNJSWDISGOI-VOTSOKGWSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E,4R)-4-[(2,2,2-trifluoroacetyl)amino]hept-2-enoate
CID 71729094
ethyl (Z)-4,4-diethoxybut-2-enoate
CID 5355975
ethyl 4-hydroxyhex-2-enoate
CID 568162
ethyl 3-(2-oxohexan-3-yloxy)prop-2-enoate
CID 173426012
ethyl 4-bromohex-2-enoate
CID 54551136
ethyl (E)-4-bromohex-2-enoate
CID 15382776
ethyl (2E)-4,8-dimethylnona-2,7-dienoate
CID 11830711
ethyl 4-(2-fluoroethyl)hepta-2,6-dienoate
CID 91133154
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (E,4R)-4-hydroperoxyhex-2-enoate
CID 101260352
2-bromopropane;diethyl but-2-enedioate
CID 158645585

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(pentafluoro-λ6-sulfanyl)hept-2-enoate?
The IUPAC name of ethyl (E)-4-(pentafluoro-λ6-sulfanyl)hept-2-enoate (CID 25263683) is ethyl (E)-4-(pentafluoro-λ6-sulfanyl)hept-2-enoate.
What is the SMILES notation for ethyl (E)-4-(pentafluoro-λ6-sulfanyl)hept-2-enoate?
The canonical SMILES for ethyl (E)-4-(pentafluoro-λ6-sulfanyl)hept-2-enoate is CCCC(/C=C/C(=O)OCC)S(F)(F)(F)(F)F.
What is the InChIKey of ethyl (E)-4-(pentafluoro-λ6-sulfanyl)hept-2-enoate?
The InChIKey is ZGEZNJSWDISGOI-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H15F5O2S/c1-3-5-8(17(10,11,12,13)14)6-7-9(15)16-4-2/h6-8H,3-5H2,1-2H3/b7-6+.
What are the key properties of ethyl (E)-4-(pentafluoro-λ6-sulfanyl)hept-2-enoate?
ethyl (E)-4-(pentafluoro-λ6-sulfanyl)hept-2-enoate has a molecular weight of 282.27 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(pentafluoro-λ6-sulfanyl)hept-2-enoate is sourced from PubChem (CID 25263683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).