ethyl (E)-2,2-difluoro-7-(4-methylphenyl)sulfonyloxyhept-4-enoate

C16H20F2O5S — CID 122366207

IUPACethyl (E)-2,2-difluoro-7-(4-methylphenyl)sulfonyloxyhept-4-enoate
SMILESCCOC(=O)C(F)(F)C/C=C/CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20F2O5S/c1-3-22-15(19)16(17,18)11-5-4-6-12-23-24(20,21)14-9-7-13(2)8-10-14/h4-5,7-10H,3,6,11-12H2,1-2H3/b5-4+
InChIKeyYSQUTFWZJPJLJX-SNAWJCMRSA-N
MW362.39 g/mol
LogP3.24
Rot. Bonds9

About ethyl (E)-2,2-difluoro-7-(4-methylphenyl)sulfonyloxyhept-4-enoate

ethyl (E)-2,2-difluoro-7-(4-methylphenyl)sulfonyloxyhept-4-enoate (PubChem CID 122366207) has the molecular formula C16H20F2O5S and a molecular weight of 362.39 g/mol. Its IUPAC name is ethyl (E)-2,2-difluoro-7-(4-methylphenyl)sulfonyloxyhept-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2,2-difluoro-7-(4-methylphenyl)sulfonyloxyhept-4-enoate
PubChem CID122366207
Molecular FormulaC16H20F2O5S
Molecular Weight362.39 g/mol
Exact Mass362.10
IUPAC Nameethyl (E)-2,2-difluoro-7-(4-methylphenyl)sulfonyloxyhept-4-enoate
SMILESCCOC(=O)C(F)(F)C/C=C/CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H20F2O5S/c1-3-22-15(19)16(17,18)11-5-4-6-12-23-24(20,21)14-9-7-13(2)8-10-14/h4-5,7-10H,3,6,11-12H2,1-2H3/b5-4+
InChIKeyYSQUTFWZJPJLJX-SNAWJCMRSA-N
XLogP3.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-5,5,5-trifluoro-4-methylpent-3-enyl] 4-methylbenzenesulfonate
CID 19349103
non-3-enyl 4-methylbenzenesulfonate
CID 73182731
(E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate
CID 90871798
2-ethoxy-1,1,1-trifluoroethane;2-(2,2,2-trifluoroethoxy)ethyl 4-methylbenzenesulfonate
CID 159576980
(11,11,11-trifluoro-8-oxoundecyl) 4-methylbenzenesulfonate
CID 90276509
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate
CID 139711244
4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate
CID 14189671
1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
CID 161058369
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,2-difluoro-7-(4-methylphenyl)sulfonyloxyhept-4-enoate?
The IUPAC name of ethyl (E)-2,2-difluoro-7-(4-methylphenyl)sulfonyloxyhept-4-enoate (CID 122366207) is ethyl (E)-2,2-difluoro-7-(4-methylphenyl)sulfonyloxyhept-4-enoate.
What is the SMILES notation for ethyl (E)-2,2-difluoro-7-(4-methylphenyl)sulfonyloxyhept-4-enoate?
The canonical SMILES for ethyl (E)-2,2-difluoro-7-(4-methylphenyl)sulfonyloxyhept-4-enoate is CCOC(=O)C(F)(F)C/C=C/CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (E)-2,2-difluoro-7-(4-methylphenyl)sulfonyloxyhept-4-enoate?
The InChIKey is YSQUTFWZJPJLJX-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H20F2O5S/c1-3-22-15(19)16(17,18)11-5-4-6-12-23-24(20,21)14-9-7-13(2)8-10-14/h4-5,7-10H,3,6,11-12H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-2,2-difluoro-7-(4-methylphenyl)sulfonyloxyhept-4-enoate?
ethyl (E)-2,2-difluoro-7-(4-methylphenyl)sulfonyloxyhept-4-enoate has a molecular weight of 362.39 g/mol, XLogP of 3.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,2-difluoro-7-(4-methylphenyl)sulfonyloxyhept-4-enoate is sourced from PubChem (CID 122366207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).