ethyl 3-(cyclohexen-1-yl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate

C18H22F2O5S — CID 139987823

IUPACethyl 3-(cyclohexen-1-yl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
SMILESCCOC(=O)C(F)(F)C(OS(=O)(=O)c1ccc(C)cc1)C1=CCCCC1
InChIInChI=1S/C18H22F2O5S/c1-3-24-17(21)18(19,20)16(14-7-5-4-6-8-14)25-26(22,23)15-11-9-13(2)10-12-15/h7,9-12,16H,3-6,8H2,1-2H3
InChIKeyKGOUHXXWWJKGSU-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.77
Rot. Bonds7

About ethyl 3-(cyclohexen-1-yl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate

ethyl 3-(cyclohexen-1-yl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate (PubChem CID 139987823) has the molecular formula C18H22F2O5S and a molecular weight of 388.43 g/mol. Its IUPAC name is ethyl 3-(cyclohexen-1-yl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Nameethyl 3-(cyclohexen-1-yl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
PubChem CID139987823
Molecular FormulaC18H22F2O5S
Molecular Weight388.43 g/mol
Exact Mass388.12
IUPAC Nameethyl 3-(cyclohexen-1-yl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
SMILESCCOC(=O)C(F)(F)C(OS(=O)(=O)c1ccc(C)cc1)C1=CCCCC1
InChIInChI=1S/C18H22F2O5S/c1-3-24-17(21)18(19,20)16(14-7-5-4-6-8-14)25-26(22,23)15-11-9-13(2)10-12-15/h7,9-12,16H,3-6,8H2,1-2H3
InChIKeyKGOUHXXWWJKGSU-UHFFFAOYSA-N
XLogP3.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5,5,5-trifluoro-4-(4-methylphenyl)sulfonyloxypentanoate
CID 13379934
3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid
CID 129061748
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 88926913
ethyl 4-[(1E)-cycloocten-1-yl]-5-(4-methylphenyl)pentanoate
CID 10471732
(cyclohexen-1-ylmethoxycarbonylamino) 4-methylbenzenesulfonate
CID 135072791
ethyl 2-(cyclododecen-1-yl)propanoate
CID 57035955
ethyl 2-(cyclohepten-1-yl)propanoate
CID 15353402
ethyl (E)-2,2-difluoro-7-(4-methylphenyl)sulfonyloxyhept-4-enoate
CID 122366207
N-[(1R)-1-(cyclohexen-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 57149515
methyl 2-(4-methylphenyl)sulfonyloxybutanoate
CID 14292727
ethyl (2R)-3-(cyclohexen-1-yl)-2-hydroxybutanoate
CID 101090880

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(cyclohexen-1-yl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate?
The IUPAC name of ethyl 3-(cyclohexen-1-yl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate (CID 139987823) is ethyl 3-(cyclohexen-1-yl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate.
What is the SMILES notation for ethyl 3-(cyclohexen-1-yl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate?
The canonical SMILES for ethyl 3-(cyclohexen-1-yl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate is CCOC(=O)C(F)(F)C(OS(=O)(=O)c1ccc(C)cc1)C1=CCCCC1.
What is the InChIKey of ethyl 3-(cyclohexen-1-yl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate?
The InChIKey is KGOUHXXWWJKGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2O5S/c1-3-24-17(21)18(19,20)16(14-7-5-4-6-8-14)25-26(22,23)15-11-9-13(2)10-12-15/h7,9-12,16H,3-6,8H2,1-2H3.
What are the key properties of ethyl 3-(cyclohexen-1-yl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate?
ethyl 3-(cyclohexen-1-yl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate has a molecular weight of 388.43 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cyclohexen-1-yl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate is sourced from PubChem (CID 139987823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).