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

C28H21F5O5S2 — CID 87083605

IUPAC[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] benzoate
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H21F5O5S2/c29-27(30,31)26(37-25(34)21-13-5-1-6-14-21)28(32,33)40(35,36)38-39(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,26H
InChIKeyICQQTRMQFHLHKL-UHFFFAOYSA-N
MW596.60 g/mol
LogP7.61
Rot. Bonds9

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

[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] benzoate (PubChem CID 87083605) has the molecular formula C28H21F5O5S2 and a molecular weight of 596.60 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] benzoate.

Molecular Properties

Compound Name[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] benzoate
PubChem CID87083605
Molecular FormulaC28H21F5O5S2
Molecular Weight596.60 g/mol
Exact Mass596.08
IUPAC Name[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] benzoate
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H21F5O5S2/c29-27(30,31)26(37-25(34)21-13-5-1-6-14-21)28(32,33)40(35,36)38-39(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,26H
InChIKeyICQQTRMQFHLHKL-UHFFFAOYSA-N
XLogP7.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.60
LogP ≤ 57.61
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] benzoate?
The IUPAC name of [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] benzoate (CID 87083605) is [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] benzoate.
What is the SMILES notation for [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] benzoate?
The canonical SMILES for [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] benzoate is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] benzoate?
The InChIKey is ICQQTRMQFHLHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F5O5S2/c29-27(30,31)26(37-25(34)21-13-5-1-6-14-21)28(32,33)40(35,36)38-39(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,26H.
What are the key properties of [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] benzoate?
[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] benzoate has a molecular weight of 596.60 g/mol, XLogP of 7.61, 9 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] benzoate is sourced from PubChem (CID 87083605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).