[4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium

C22H19F2O6S2+ — CID 154594595

IUPAC[4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C22H18F2O6S2/c23-22(24,32(26,27)28)16-30-21(25)15-29-17-11-13-20(14-12-17)31(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15-16H2/p+1
InChIKeyZEFUKCQYSXRSRV-UHFFFAOYSA-O
MW481.52 g/mol
LogP4.18
Rot. Bonds9

About [4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium

[4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium (PubChem CID 154594595) has the molecular formula C22H19F2O6S2+ and a molecular weight of 481.52 g/mol. Its IUPAC name is [4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
PubChem CID154594595
Molecular FormulaC22H19F2O6S2+
Molecular Weight481.52 g/mol
Exact Mass481.06
IUPAC Name[4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C22H18F2O6S2/c23-22(24,32(26,27)28)16-30-21(25)15-29-17-11-13-20(14-12-17)31(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15-16H2/p+1
InChIKeyZEFUKCQYSXRSRV-UHFFFAOYSA-O
XLogP4.18
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride
CID 173069557
2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate
CID 154594594
[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 157134999
[4-[4-(2,2-difluoro-2-sulfoethoxy)carbonylcyclohexyl]oxyphenyl]-diphenylsulfanium
CID 154594511
1,1-difluoro-2-phenoxyethanesulfonic acid
CID 129070528
1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid
CID 59318562
[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(1-methoxyethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium
CID 140846986
[4-[5-(2,2-difluoro-2-sulfoethoxy)carbonylnaphthalen-1-yl]oxyphenyl]-diphenylsulfanium
CID 154594642
1,1-difluoro-2-[2-(4-iodophenoxy)acetyl]oxyethanesulfonate
CID 176759067
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594518
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,2,2-trifluoroethanesulfonate
CID 18945801

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium (CID 154594595) is [4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium is O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of [4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium?
The InChIKey is ZEFUKCQYSXRSRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18F2O6S2/c23-22(24,32(26,27)28)16-30-21(25)15-29-17-11-13-20(14-12-17)31(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15-16H2/p+1.
What are the key properties of [4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium?
[4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium has a molecular weight of 481.52 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 154594595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).