[1,1,1,3,3-pentafluoro-3-(1-phenacylthiolan-1-yl)oxysulfonylpropan-2-yl] cyclohexanecarboxylate

C22H27F5O6S2 — CID 87124025

IUPAC[1,1,1,3,3-pentafluoro-3-(1-phenacylthiolan-1-yl)oxysulfonylpropan-2-yl] cyclohexanecarboxylate
SMILESO=C(CS1(OS(=O)(=O)C(F)(F)C(OC(=O)C2CCCCC2)C(F)(F)F)CCCC1)c1ccccc1
InChIInChI=1S/C22H27F5O6S2/c23-21(24,25)20(32-19(29)17-11-5-2-6-12-17)22(26,27)35(30,31)33-34(13-7-8-14-34)15-18(28)16-9-3-1-4-10-16/h1,3-4,9-10,17,20H,2,5-8,11-15H2
InChIKeyLPFAASBVZPLLJA-UHFFFAOYSA-N
MW546.58 g/mol
LogP5.38
Rot. Bonds9

About [1,1,1,3,3-pentafluoro-3-(1-phenacylthiolan-1-yl)oxysulfonylpropan-2-yl] cyclohexanecarboxylate

[1,1,1,3,3-pentafluoro-3-(1-phenacylthiolan-1-yl)oxysulfonylpropan-2-yl] cyclohexanecarboxylate (PubChem CID 87124025) 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-(1-phenacylthiolan-1-yl)oxysulfonylpropan-2-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[1,1,1,3,3-pentafluoro-3-(1-phenacylthiolan-1-yl)oxysulfonylpropan-2-yl] cyclohexanecarboxylate
PubChem CID87124025
Molecular FormulaC22H27F5O6S2
Molecular Weight546.58 g/mol
Exact Mass546.12
IUPAC Name[1,1,1,3,3-pentafluoro-3-(1-phenacylthiolan-1-yl)oxysulfonylpropan-2-yl] cyclohexanecarboxylate
SMILESO=C(CS1(OS(=O)(=O)C(F)(F)C(OC(=O)C2CCCCC2)C(F)(F)F)CCCC1)c1ccccc1
InChIInChI=1S/C22H27F5O6S2/c23-21(24,25)20(32-19(29)17-11-5-2-6-12-17)22(26,27)35(30,31)33-34(13-7-8-14-34)15-18(28)16-9-3-1-4-10-16/h1,3-4,9-10,17,20H,2,5-8,11-15H2
InChIKeyLPFAASBVZPLLJA-UHFFFAOYSA-N
XLogP5.38
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 ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3-pentafluoro-3-(1-phenacylthiolan-1-yl)oxysulfonylpropan-2-yl] cyclohexanecarboxylate?
The IUPAC name of [1,1,1,3,3-pentafluoro-3-(1-phenacylthiolan-1-yl)oxysulfonylpropan-2-yl] cyclohexanecarboxylate (CID 87124025) is [1,1,1,3,3-pentafluoro-3-(1-phenacylthiolan-1-yl)oxysulfonylpropan-2-yl] cyclohexanecarboxylate.
What is the SMILES notation for [1,1,1,3,3-pentafluoro-3-(1-phenacylthiolan-1-yl)oxysulfonylpropan-2-yl] cyclohexanecarboxylate?
The canonical SMILES for [1,1,1,3,3-pentafluoro-3-(1-phenacylthiolan-1-yl)oxysulfonylpropan-2-yl] cyclohexanecarboxylate is O=C(CS1(OS(=O)(=O)C(F)(F)C(OC(=O)C2CCCCC2)C(F)(F)F)CCCC1)c1ccccc1.
What is the InChIKey of [1,1,1,3,3-pentafluoro-3-(1-phenacylthiolan-1-yl)oxysulfonylpropan-2-yl] cyclohexanecarboxylate?
The InChIKey is LPFAASBVZPLLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F5O6S2/c23-21(24,25)20(32-19(29)17-11-5-2-6-12-17)22(26,27)35(30,31)33-34(13-7-8-14-34)15-18(28)16-9-3-1-4-10-16/h1,3-4,9-10,17,20H,2,5-8,11-15H2.
What are the key properties of [1,1,1,3,3-pentafluoro-3-(1-phenacylthiolan-1-yl)oxysulfonylpropan-2-yl] cyclohexanecarboxylate?
[1,1,1,3,3-pentafluoro-3-(1-phenacylthiolan-1-yl)oxysulfonylpropan-2-yl] cyclohexanecarboxylate has a molecular weight of 546.58 g/mol, XLogP of 5.38, 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-(1-phenacylthiolan-1-yl)oxysulfonylpropan-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 87124025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).