[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1,1,1,3,3-pentafluoropropan-2-yl benzoate

C32H30F5O3S+ — CID 158176919

IUPAC[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1,1,1,3,3-pentafluoropropan-2-yl benzoate
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H23OS.C10H7F5O2/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;11-8(12)7(10(13,14)15)17-9(16)6-4-2-1-3-5-6/h4-17H,1-3H3;1-5,7-8H/q+1;
InChIKeyFYCNUFZMNQLLBD-UHFFFAOYSA-N
MW589.65 g/mol
LogP9.00
Rot. Bonds7

About [4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1,1,1,3,3-pentafluoropropan-2-yl benzoate

[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1,1,1,3,3-pentafluoropropan-2-yl benzoate (PubChem CID 158176919) has the molecular formula C32H30F5O3S+ and a molecular weight of 589.65 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1,1,1,3,3-pentafluoropropan-2-yl benzoate.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1,1,1,3,3-pentafluoropropan-2-yl benzoate
PubChem CID158176919
Molecular FormulaC32H30F5O3S+
Molecular Weight589.65 g/mol
Exact Mass589.18
IUPAC Name[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1,1,1,3,3-pentafluoropropan-2-yl benzoate
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H23OS.C10H7F5O2/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;11-8(12)7(10(13,14)15)17-9(16)6-4-2-1-3-5-6/h4-17H,1-3H3;1-5,7-8H/q+1;
InChIKeyFYCNUFZMNQLLBD-UHFFFAOYSA-N
XLogP9.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.65
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1,1,1,3,3-pentafluoropropan-2-yl benzoate with MolForge

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Related Compounds

(Z)-methyl 2-(5,5-difluoro-4-((4-methoxyphenyl)thio)pent-3-en-1-yl)benzoate
CID 162623294
(R)-methyl 2-(5,5-difluoro-3-((4-methoxyphenyl)thio)pent-4-en-1-yl)benzoate
CID 162623339
Benzoic acid 3-methyl-4-(1,3,3,3-tetrafluoro-2-methoxycarbonyl-propenylsulfanyl)-phenyl ester
CID 5292343
4-({4-[(4-Fluorobenzoyl)oxy]phenyl}sulfonyl)phenyl 4-fluorobenzoate
CID 1714942
2-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91721145
4-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91721146
3-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91721147
4-({4-[(4-Methylbenzoyl)oxy]phenyl}sulfanyl)phenyl 4-methylbenzoate
CID 1715680
4-[(4-{[4-(Tert-butyl)benzoyl]oxy}phenyl)sulfanyl]phenyl 4-(tert-butyl)benzenecarboxylate
CID 4293205
(Z)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)benzoic acid
CID 162623272
(R)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio)benzoic acid
CID 162623311
(R)-methyl 4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio)benzoate
CID 162623319

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1,1,1,3,3-pentafluoropropan-2-yl benzoate?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1,1,1,3,3-pentafluoropropan-2-yl benzoate (CID 158176919) is [4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1,1,1,3,3-pentafluoropropan-2-yl benzoate.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1,1,1,3,3-pentafluoropropan-2-yl benzoate?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1,1,1,3,3-pentafluoropropan-2-yl benzoate is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)F)C(F)(F)F)c1ccccc1.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1,1,1,3,3-pentafluoropropan-2-yl benzoate?
The InChIKey is FYCNUFZMNQLLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23OS.C10H7F5O2/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;11-8(12)7(10(13,14)15)17-9(16)6-4-2-1-3-5-6/h4-17H,1-3H3;1-5,7-8H/q+1;.
What are the key properties of [4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1,1,1,3,3-pentafluoropropan-2-yl benzoate?
[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1,1,1,3,3-pentafluoropropan-2-yl benzoate has a molecular weight of 589.65 g/mol, XLogP of 9.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1,1,1,3,3-pentafluoropropan-2-yl benzoate is sourced from PubChem (CID 158176919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).