[2-methyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium

C25H22F5O3S+ — CID 59267081

IUPAC[2-methyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium
SMILESCc1cc(OCC(=O)OCCC(F)(F)C(F)(F)F)ccc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22F5O3S/c1-18-16-19(33-17-23(31)32-15-14-24(26,27)25(28,29)30)12-13-22(18)34(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,16H,14-15,17H2,1H3/q+1
InChIKeyADQZPAGQQRYINK-UHFFFAOYSA-N
MW497.51 g/mol
LogP6.60
Rot. Bonds9

About [2-methyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium

[2-methyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium (PubChem CID 59267081) has the molecular formula C25H22F5O3S+ and a molecular weight of 497.51 g/mol. Its IUPAC name is [2-methyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[2-methyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium
PubChem CID59267081
Molecular FormulaC25H22F5O3S+
Molecular Weight497.51 g/mol
Exact Mass497.12
IUPAC Name[2-methyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium
SMILESCc1cc(OCC(=O)OCCC(F)(F)C(F)(F)F)ccc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22F5O3S/c1-18-16-19(33-17-23(31)32-15-14-24(26,27)25(28,29)30)12-13-22(18)34(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,16H,14-15,17H2,1H3/q+1
InChIKeyADQZPAGQQRYINK-UHFFFAOYSA-N
XLogP6.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phenoxyacetic acid-ether, 11
CID 44143318
2-(4-(2-(Benzyloxy)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11225910
2-[4-({3,3-Difluoro-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl}sulfanyl)-2-methylphenoxy]acetic acid
CID 11282309
2-(2-methyl-4-{[(2E)-3-phenyl-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl]sulfanyl}phenoxy)acetic acid
CID 11352276
2-[4-({2,2-Difluoro-3-[4-(trifluoromethyl)phenoxy]propyl}sulfanyl)-2-methylphenoxy]acetic acid
CID 11373952
2-(2-Methyl-4-(3-(4-(trifluoromethyl)phenoxy)-2-((4-(trifluoromethyl)phenoxy)methyl)propylthio)phenoxy)acetic acid
CID 11490050
2-(4-(4-(4-(Trifluoromethyl)benzyloxy)benzylthio)-2-methylphenoxy)acetic acid
CID 22280155
2-[2,3-Dimethyl-4-[2-prop-2-enoxy-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanylphenoxy]acetate
CID 72199949
tert-Butyl 2-[4-(diphenylsulphonium)phenoxy]acetate, nonaflate salt
CID 22057304
Boc-methoxyphenyldiphenylsulfonium triflate
CID 16213834
2-[4-[[2-(Trifluoromethylsulfanyl)phenyl]methoxy]phenoxy]acetic acid
CID 137640323
[4-[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 5189428

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [2-methyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium (CID 59267081) is [2-methyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [2-methyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [2-methyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium is Cc1cc(OCC(=O)OCCC(F)(F)C(F)(F)F)ccc1[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of [2-methyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium?
The InChIKey is ADQZPAGQQRYINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5O3S/c1-18-16-19(33-17-23(31)32-15-14-24(26,27)25(28,29)30)12-13-22(18)34(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,16H,14-15,17H2,1H3/q+1.
What are the key properties of [2-methyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium?
[2-methyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium has a molecular weight of 497.51 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 59267081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).