[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-ethenylbenzoate

C30H23F5O5S2 — CID 87227656

IUPAC[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H23F5O5S2/c1-2-22-18-20-23(21-19-22)27(36)39-28(29(31,32)33)30(34,35)42(37,38)40-41(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h2-21,28H,1H2
InChIKeyZMRNEORILSOGQW-UHFFFAOYSA-N
MW622.63 g/mol
LogP8.25
Rot. Bonds10

About [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-ethenylbenzoate

[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-ethenylbenzoate (PubChem CID 87227656) has the molecular formula C30H23F5O5S2 and a molecular weight of 622.63 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-ethenylbenzoate.

Molecular Properties

Compound Name[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-ethenylbenzoate
PubChem CID87227656
Molecular FormulaC30H23F5O5S2
Molecular Weight622.63 g/mol
Exact Mass622.09
IUPAC Name[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H23F5O5S2/c1-2-22-18-20-23(21-19-22)27(36)39-28(29(31,32)33)30(34,35)42(37,38)40-41(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h2-21,28H,1H2
InChIKeyZMRNEORILSOGQW-UHFFFAOYSA-N
XLogP8.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.63
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-ethenylbenzoate?
The IUPAC name of [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-ethenylbenzoate (CID 87227656) is [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-ethenylbenzoate.
What is the SMILES notation for [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-ethenylbenzoate?
The canonical SMILES for [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-ethenylbenzoate is C=Cc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-ethenylbenzoate?
The InChIKey is ZMRNEORILSOGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F5O5S2/c1-2-22-18-20-23(21-19-22)27(36)39-28(29(31,32)33)30(34,35)42(37,38)40-41(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h2-21,28H,1H2.
What are the key properties of [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-ethenylbenzoate?
[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-ethenylbenzoate has a molecular weight of 622.63 g/mol, XLogP of 8.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-ethenylbenzoate is sourced from PubChem (CID 87227656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).