[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-diphenylsulfanium

C21H18F2O4S2+2 — CID 161420886

IUPAC[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-diphenylsulfanium
SMILES[CH2+]C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C21H17F2O4S2/c1-16(21(22,23)29(24,25)26)27-17-12-14-20(15-13-17)28(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16H,1H2/q+1/p+1
InChIKeyIEWLXSVDYYJIOR-UHFFFAOYSA-O
MW436.50 g/mol
LogP4.84
Rot. Bonds7

About [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-diphenylsulfanium

[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-diphenylsulfanium (PubChem CID 161420886) has the molecular formula C21H18F2O4S2+2 and a molecular weight of 436.50 g/mol. Its IUPAC name is [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-diphenylsulfanium
PubChem CID161420886
Molecular FormulaC21H18F2O4S2+2
Molecular Weight436.50 g/mol
Exact Mass436.06
IUPAC Name[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-diphenylsulfanium
SMILES[CH2+]C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C21H17F2O4S2/c1-16(21(22,23)29(24,25)26)27-17-12-14-20(15-13-17)28(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16H,1H2/q+1/p+1
InChIKeyIEWLXSVDYYJIOR-UHFFFAOYSA-O
XLogP4.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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]-bis(4-methylphenyl)sulfanium
CID 161420888
bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium
CID 161420891
(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-(4-methylphenyl)sulfanium
CID 161420890
[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
bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium
CID 157275746
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(4-fluoro-2-methyl-1,3-dioxetan-2-yl)phenyl]-phenylsulfanium
CID 159393276
[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 157134999
[4-(4-tert-butyl-2-methyl-1,3-dioxetan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium
CID 159393279
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis[4-(2-methoxyethoxy)phenyl]sulfanium
CID 157187831
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[5-methyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfanium
CID 158625453
[4-(1,1,1,3,4,4,4-heptafluoro-3-sulfobutan-2-yl)oxyphenyl]-bis(4-hydroxyphenyl)sulfanium
CID 154594391

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-diphenylsulfanium?
The IUPAC name of [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-diphenylsulfanium (CID 161420886) is [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-diphenylsulfanium?
The canonical SMILES for [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-diphenylsulfanium is [CH2+]C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-diphenylsulfanium?
The InChIKey is IEWLXSVDYYJIOR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17F2O4S2/c1-16(21(22,23)29(24,25)26)27-17-12-14-20(15-13-17)28(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16H,1H2/q+1/p+1.
What are the key properties of [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-diphenylsulfanium?
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-diphenylsulfanium has a molecular weight of 436.50 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 161420886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).