[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium

C24H25F2O6S2+ — CID 157187829

IUPAC[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium
SMILESCOCCOc1ccc([S+](c2ccccc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C24H24F2O6S2/c1-18(24(25,26)34(27,28)29)32-20-10-14-23(15-11-20)33(21-6-4-3-5-7-21)22-12-8-19(9-13-22)31-17-16-30-2/h3-15,18H,16-17H2,1-2H3/p+1
InChIKeyHBIGJXDBUQMXQF-UHFFFAOYSA-O
MW511.59 g/mol
LogP5.06
Rot. Bonds11

About [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium

[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium (PubChem CID 157187829) has the molecular formula C24H25F2O6S2+ and a molecular weight of 511.59 g/mol. Its IUPAC name is [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium.

Molecular Properties

Compound Name[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium
PubChem CID157187829
Molecular FormulaC24H25F2O6S2+
Molecular Weight511.59 g/mol
Exact Mass511.11
IUPAC Name[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium
SMILESCOCCOc1ccc([S+](c2ccccc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C24H24F2O6S2/c1-18(24(25,26)34(27,28)29)32-20-10-14-23(15-11-20)33(21-6-4-3-5-7-21)22-12-8-19(9-13-22)31-17-16-30-2/h3-15,18H,16-17H2,1-2H3/p+1
InChIKeyHBIGJXDBUQMXQF-UHFFFAOYSA-O
XLogP5.06
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium
CID 158077425
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis[4-(2-methoxyethoxy)phenyl]sulfanium
CID 157187831
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
[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 157134999
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-(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]-diphenylsulfanium
CID 161420886
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[5-methyl-5-(trifluoromethyl)-1,3-dioxan-2-yl]phenyl]-phenylsulfanium
CID 158625453
[4-(4-tert-butyl-5,5-difluoro-2-methyl-1,3-dioxan-2-yl)phenyl]-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium
CID 159160820
(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfanium
CID 157352153
diphenyl-[4-(2-propan-2-yloxyethoxy)phenyl]sulfanium
CID 59584286

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium?
The IUPAC name of [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium (CID 157187829) is [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium.
What is the SMILES notation for [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium?
The canonical SMILES for [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium is COCCOc1ccc([S+](c2ccccc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)O)cc2)cc1.
What is the InChIKey of [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium?
The InChIKey is HBIGJXDBUQMXQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24F2O6S2/c1-18(24(25,26)34(27,28)29)32-20-10-14-23(15-11-20)33(21-6-4-3-5-7-21)22-12-8-19(9-13-22)31-17-16-30-2/h3-15,18H,16-17H2,1-2H3/p+1.
What are the key properties of [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium?
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium has a molecular weight of 511.59 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium is sourced from PubChem (CID 157187829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).