[1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate

C28H21F5O6S2 — CID 140508851

IUPAC[1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C28H21F5O6S2/c29-27(30,31)26(38-25(35)20-10-4-1-5-11-20)28(32,33)41(36,37)39-40(22-12-6-2-7-13-22,23-14-8-3-9-15-23)24-18-16-21(34)17-19-24/h1-19,26,34H
InChIKeyODMXJBUZIMKBHM-UHFFFAOYSA-N
MW612.59 g/mol
LogP7.32
Rot. Bonds9

About [1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate

[1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate (PubChem CID 140508851) has the molecular formula C28H21F5O6S2 and a molecular weight of 612.59 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate.

Molecular Properties

Compound Name[1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate
PubChem CID140508851
Molecular FormulaC28H21F5O6S2
Molecular Weight612.59 g/mol
Exact Mass612.07
IUPAC Name[1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C28H21F5O6S2/c29-27(30,31)26(38-25(35)20-10-4-1-5-11-20)28(32,33)41(36,37)39-40(22-12-6-2-7-13-22,23-14-8-3-9-15-23)24-18-16-21(34)17-19-24/h1-19,26,34H
InChIKeyODMXJBUZIMKBHM-UHFFFAOYSA-N
XLogP7.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.59
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate with MolForge

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Related Compounds

4-({4-[(4-Fluorobenzoyl)oxy]phenyl}sulfonyl)phenyl 4-fluorobenzoate
CID 1714942
[2,2-Bis(benzenesulfonyl)-2-fluoro-1-phenylethyl] benzoate
CID 134854341
(E)-1-cyclohexyl-5-((4-(trifluoromethoxy)phenyl)sulfonyl)pent-3-en-1-yl benzoate
CID 163359692
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-benzoyloxypropane-1-sulfonate
CID 23118490
4-Tert-butoxyphenyldiphenylsulfonium 1,1,3,3,3-pentafluoro-2-benzoyloxypropane-1-sulfonate
CID 23149382
(4-Hydroxyphenyl)diphenylsulfonium 1,1,3,3,3-pentafluoro-2-benzoyloxypropane-1-sulfonate
CID 23149398
(4-Methacryloyloxyphenyl)diphenylsulfonium 1,1,3,3,3-pentafluoro-2-benzoyloxypropane-1-sulfonate
CID 23149408
[2,2-Difluoro-2-[(4-hydroxyphenyl)-diphenylmethyl]sulfonylethyl] benzoate
CID 59360521
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-(4-vinyl-benzoyloxy)-propane-1-sulfonate
CID 86639514
Triphenylsulfonium 1,1-difluoro-2-(4-vinyl-benzoyloxy)-ethane-1-sulfonate
CID 86640944
3-Phenylcarbonyloxy-1,1-bis(trifluoromethanesulfonyl)butane triphenylsulfonium salt
CID 86652134
Triphenylsulfonium 4-benzoyloxy-1,1,2,2-tetrafluorobutanesulfonate
CID 86654882

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate?
The IUPAC name of [1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate (CID 140508851) is [1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate.
What is the SMILES notation for [1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate?
The canonical SMILES for [1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccc(O)cc1)c1ccccc1.
What is the InChIKey of [1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate?
The InChIKey is ODMXJBUZIMKBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F5O6S2/c29-27(30,31)26(38-25(35)20-10-4-1-5-11-20)28(32,33)41(36,37)39-40(22-12-6-2-7-13-22,23-14-8-3-9-15-23)24-18-16-21(34)17-19-24/h1-19,26,34H.
What are the key properties of [1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate?
[1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate has a molecular weight of 612.59 g/mol, XLogP of 7.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate is sourced from PubChem (CID 140508851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).