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

C32H29F5O6S2 — CID 87275202

IUPAC[1,1,1,3,3-pentafluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate
SMILESCC(C)(C)Oc1ccc(S(OS(=O)(=O)C(F)(F)C(OC(=O)c2ccccc2)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H29F5O6S2/c1-30(2,3)42-24-19-21-27(22-20-24)44(25-15-9-5-10-16-25,26-17-11-6-12-18-26)43-45(39,40)32(36,37)29(31(33,34)35)41-28(38)23-13-7-4-8-14-23/h4-22,29H,1-3H3
InChIKeyGMSVQMCWVBBQPM-UHFFFAOYSA-N
MW668.70 g/mol
LogP8.79
Rot. Bonds10

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

[1,1,1,3,3-pentafluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate (PubChem CID 87275202) has the molecular formula C32H29F5O6S2 and a molecular weight of 668.70 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate.

Molecular Properties

Compound Name[1,1,1,3,3-pentafluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate
PubChem CID87275202
Molecular FormulaC32H29F5O6S2
Molecular Weight668.70 g/mol
Exact Mass668.13
IUPAC Name[1,1,1,3,3-pentafluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate
SMILESCC(C)(C)Oc1ccc(S(OS(=O)(=O)C(F)(F)C(OC(=O)c2ccccc2)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H29F5O6S2/c1-30(2,3)42-24-19-21-27(22-20-24)44(25-15-9-5-10-16-25,26-17-11-6-12-18-26)43-45(39,40)32(36,37)29(31(33,34)35)41-28(38)23-13-7-4-8-14-23/h4-22,29H,1-3H3
InChIKeyGMSVQMCWVBBQPM-UHFFFAOYSA-N
XLogP8.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.70
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 4-ethenylbenzoate
CID 87227656
[1-[2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate
CID 91410457
[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
CID 57061462
2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium
CID 87124121
(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate
CID 141079280
[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxy-4,4-dimethyl-3-oxopentane-1-sulfonate
CID 87642713
[4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate
CID 139810607
(1,1,1,3,3-pentafluoro-3-methoxysulfonylpropan-2-yl) 4-prop-1-en-2-ylbenzoate
CID 158215988
(triphenyl-λ4-sulfanyl) 1,1,2-trifluorobutane-1-sulfonate
CID 171490683
2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate
CID 156684701
1-[4-(benzenesulfonyl)phenoxy]-4-[(2-methylpropan-2-yl)oxy]benzene
CID 155030070
1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid
CID 129070728

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3-pentafluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate?
The IUPAC name of [1,1,1,3,3-pentafluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate (CID 87275202) is [1,1,1,3,3-pentafluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate.
What is the SMILES notation for [1,1,1,3,3-pentafluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate?
The canonical SMILES for [1,1,1,3,3-pentafluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate is CC(C)(C)Oc1ccc(S(OS(=O)(=O)C(F)(F)C(OC(=O)c2ccccc2)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [1,1,1,3,3-pentafluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate?
The InChIKey is GMSVQMCWVBBQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F5O6S2/c1-30(2,3)42-24-19-21-27(22-20-24)44(25-15-9-5-10-16-25,26-17-11-6-12-18-26)43-45(39,40)32(36,37)29(31(33,34)35)41-28(38)23-13-7-4-8-14-23/h4-22,29H,1-3H3.
What are the key properties of [1,1,1,3,3-pentafluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate?
[1,1,1,3,3-pentafluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate has a molecular weight of 668.70 g/mol, XLogP of 8.79, 10 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-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate is sourced from PubChem (CID 87275202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).