[1,1,1,3,3-pentafluoro-3-[2-oxo-1-(2-phenylethyl)thiolan-1-yl]oxysulfonylpropan-2-yl] cyclohexanecarboxylate

C22H27F5O6S2 — CID 140521123

IUPAC[1,1,1,3,3-pentafluoro-3-[2-oxo-1-(2-phenylethyl)thiolan-1-yl]oxysulfonylpropan-2-yl] cyclohexanecarboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS1(CCc2ccccc2)CCCC1=O)C1CCCCC1
InChIInChI=1S/C22H27F5O6S2/c23-21(24,25)20(32-19(29)17-10-5-2-6-11-17)22(26,27)35(30,31)33-34(14-7-12-18(34)28)15-13-16-8-3-1-4-9-16/h1,3-4,8-9,17,20H,2,5-7,10-15H2
InChIKeyGSNSXLPLYSTNEE-UHFFFAOYSA-N
MW546.58 g/mol
LogP5.26
Rot. Bonds9

About [1,1,1,3,3-pentafluoro-3-[2-oxo-1-(2-phenylethyl)thiolan-1-yl]oxysulfonylpropan-2-yl] cyclohexanecarboxylate

[1,1,1,3,3-pentafluoro-3-[2-oxo-1-(2-phenylethyl)thiolan-1-yl]oxysulfonylpropan-2-yl] cyclohexanecarboxylate (PubChem CID 140521123) has the molecular formula C22H27F5O6S2 and a molecular weight of 546.58 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-3-[2-oxo-1-(2-phenylethyl)thiolan-1-yl]oxysulfonylpropan-2-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[1,1,1,3,3-pentafluoro-3-[2-oxo-1-(2-phenylethyl)thiolan-1-yl]oxysulfonylpropan-2-yl] cyclohexanecarboxylate
PubChem CID140521123
Molecular FormulaC22H27F5O6S2
Molecular Weight546.58 g/mol
Exact Mass546.12
IUPAC Name[1,1,1,3,3-pentafluoro-3-[2-oxo-1-(2-phenylethyl)thiolan-1-yl]oxysulfonylpropan-2-yl] cyclohexanecarboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS1(CCc2ccccc2)CCCC1=O)C1CCCCC1
InChIInChI=1S/C22H27F5O6S2/c23-21(24,25)20(32-19(29)17-10-5-2-6-11-17)22(26,27)35(30,31)33-34(14-7-12-18(34)28)15-13-16-8-3-1-4-9-16/h1,3-4,8-9,17,20H,2,5-7,10-15H2
InChIKeyGSNSXLPLYSTNEE-UHFFFAOYSA-N
XLogP5.26
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Ethyl 2-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]pent-4-enoate
CID 11325558
diethyl (2R,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate
CID 44634102
diethyl (2S,4R,6R,7S)-7-(4-fluorophenyl)-5,5-dioxo-2-phenyl-3,4,6,7-tetrahydro-2H-thieno[3,2-c]thiopyran-4,6-dicarboxylate
CID 44634103
Ethyl (4-trifluoromethylphenyl)(2-phenylethyl-sulfonyl)acetate
CID 129748480
Ethyl cyclohexylsulfonyl(4-trifluoromethyl-phenyl)acetate
CID 129748734
methyl (2S,3R)-3-(4-fluorophenyl)-1,1-dioxothiolane-2-carboxylate
CID 135065837
5,5-Difluoro-5-(phenylsulfonyl)pentyl cyclohexanecarboxylate
CID 163297687
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596
2-(2-Fluorophenyl)ethyl 1,1-dioxothiolane-3-carboxylate
CID 72138805
2-[3,5-Bis(trifluoromethyl)phenyl]sulfonylethyl 3-phenylpropanoate
CID 21583018
2-((3-(Trifluoromethyl)phenyl)sulfonyl)ethyl benzenepropanoate
CID 21583019
ethyl (2R)-4-phenyl-2-(trifluoromethylsulfonyl)butanoate
CID 15237401

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3-pentafluoro-3-[2-oxo-1-(2-phenylethyl)thiolan-1-yl]oxysulfonylpropan-2-yl] cyclohexanecarboxylate?
The IUPAC name of [1,1,1,3,3-pentafluoro-3-[2-oxo-1-(2-phenylethyl)thiolan-1-yl]oxysulfonylpropan-2-yl] cyclohexanecarboxylate (CID 140521123) is [1,1,1,3,3-pentafluoro-3-[2-oxo-1-(2-phenylethyl)thiolan-1-yl]oxysulfonylpropan-2-yl] cyclohexanecarboxylate.
What is the SMILES notation for [1,1,1,3,3-pentafluoro-3-[2-oxo-1-(2-phenylethyl)thiolan-1-yl]oxysulfonylpropan-2-yl] cyclohexanecarboxylate?
The canonical SMILES for [1,1,1,3,3-pentafluoro-3-[2-oxo-1-(2-phenylethyl)thiolan-1-yl]oxysulfonylpropan-2-yl] cyclohexanecarboxylate is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS1(CCc2ccccc2)CCCC1=O)C1CCCCC1.
What is the InChIKey of [1,1,1,3,3-pentafluoro-3-[2-oxo-1-(2-phenylethyl)thiolan-1-yl]oxysulfonylpropan-2-yl] cyclohexanecarboxylate?
The InChIKey is GSNSXLPLYSTNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F5O6S2/c23-21(24,25)20(32-19(29)17-10-5-2-6-11-17)22(26,27)35(30,31)33-34(14-7-12-18(34)28)15-13-16-8-3-1-4-9-16/h1,3-4,8-9,17,20H,2,5-7,10-15H2.
What are the key properties of [1,1,1,3,3-pentafluoro-3-[2-oxo-1-(2-phenylethyl)thiolan-1-yl]oxysulfonylpropan-2-yl] cyclohexanecarboxylate?
[1,1,1,3,3-pentafluoro-3-[2-oxo-1-(2-phenylethyl)thiolan-1-yl]oxysulfonylpropan-2-yl] cyclohexanecarboxylate has a molecular weight of 546.58 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3-pentafluoro-3-[2-oxo-1-(2-phenylethyl)thiolan-1-yl]oxysulfonylpropan-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 140521123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).