[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium

C23H21F2O6S2+ — CID 157134999

IUPAC[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCC(OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C23H20F2O6S2/c1-17(23(24,25)33(27,28)29)31-22(26)16-30-18-12-14-21(15-13-18)32(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,17H,16H2,1H3/p+1
InChIKeyLEFFBFSMJRPXQV-UHFFFAOYSA-O
MW495.55 g/mol
LogP4.57
Rot. Bonds9

About [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium

[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium (PubChem CID 157134999) has the molecular formula C23H21F2O6S2+ and a molecular weight of 495.55 g/mol. Its IUPAC name is [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
PubChem CID157134999
Molecular FormulaC23H21F2O6S2+
Molecular Weight495.55 g/mol
Exact Mass495.07
IUPAC Name[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCC(OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C23H20F2O6S2/c1-17(23(24,25)33(27,28)29)31-22(26)16-30-18-12-14-21(15-13-18)32(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,17H,16H2,1H3/p+1
InChIKeyLEFFBFSMJRPXQV-UHFFFAOYSA-O
XLogP4.57
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 54.57
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

[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium
CID 157187829
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium
CID 158077425
[4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 154594595
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis[4-(2-methoxyethoxy)phenyl]sulfanium
CID 157187831
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,2,2-trifluoroethanesulfonate
CID 18945801
2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoroethanesulfonate
CID 154594594
bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium
CID 157275746
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-diphenylsulfanium
CID 161420886
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(4-fluoro-2-methyl-1,3-dioxetan-2-yl)phenyl]-phenylsulfanium
CID 159393276
propan-2-yl 2-phenoxyacetate
CID 11367560
2-[4-bis[4-(2-methoxyethoxy)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-[4-(2-methoxyethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methoxyethoxy)phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate
CID 158500629

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium (CID 157134999) is [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium is CC(OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium?
The InChIKey is LEFFBFSMJRPXQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20F2O6S2/c1-17(23(24,25)33(27,28)29)31-22(26)16-30-18-12-14-21(15-13-18)32(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,17H,16H2,1H3/p+1.
What are the key properties of [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium?
[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium has a molecular weight of 495.55 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 157134999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).