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

C32H23F5O5S2 — CID 87181620

IUPAC[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] naphthalene-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C32H23F5O5S2/c33-31(34,35)30(41-29(38)25-21-20-23-12-10-11-13-24(23)22-25)32(36,37)44(39,40)42-43(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-22,30H
InChIKeyJOFZCWAORHOGON-UHFFFAOYSA-N
MW646.66 g/mol
LogP8.76
Rot. Bonds9

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

[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] naphthalene-2-carboxylate (PubChem CID 87181620) has the molecular formula C32H23F5O5S2 and a molecular weight of 646.66 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] naphthalene-2-carboxylate
PubChem CID87181620
Molecular FormulaC32H23F5O5S2
Molecular Weight646.66 g/mol
Exact Mass646.09
IUPAC Name[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] naphthalene-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C32H23F5O5S2/c33-31(34,35)30(41-29(38)25-21-20-23-12-10-11-13-24(23)22-25)32(36,37)44(39,40)42-43(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-22,30H
InChIKeyJOFZCWAORHOGON-UHFFFAOYSA-N
XLogP8.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.66
LogP ≤ 58.76
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] naphthalene-2-carboxylate?
The IUPAC name of [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] naphthalene-2-carboxylate (CID 87181620) is [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] naphthalene-2-carboxylate.
What is the SMILES notation for [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] naphthalene-2-carboxylate?
The canonical SMILES for [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] naphthalene-2-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] naphthalene-2-carboxylate?
The InChIKey is JOFZCWAORHOGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F5O5S2/c33-31(34,35)30(41-29(38)25-21-20-23-12-10-11-13-24(23)22-25)32(36,37)44(39,40)42-43(26-14-4-1-5-15-26,27-16-6-2-7-17-27)28-18-8-3-9-19-28/h1-22,30H.
What are the key properties of [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] naphthalene-2-carboxylate?
[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] naphthalene-2-carboxylate has a molecular weight of 646.66 g/mol, XLogP of 8.76, 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] naphthalene-2-carboxylate is sourced from PubChem (CID 87181620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).