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

C26H29F2O7S2+ — CID 158077425

IUPAC[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium
SMILESCOCCOCCOc1ccc([S+](c2ccccc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C26H28F2O7S2/c1-20(26(27,28)37(29,30)31)35-22-10-14-25(15-11-22)36(23-6-4-3-5-7-23)24-12-8-21(9-13-24)34-19-18-33-17-16-32-2/h3-15,20H,16-19H2,1-2H3/p+1
InChIKeyZYLYZRCKGNKNJO-UHFFFAOYSA-O
MW555.64 g/mol
LogP5.07
Rot. Bonds14

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

[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium (PubChem CID 158077425) has the molecular formula C26H29F2O7S2+ and a molecular weight of 555.64 g/mol. Its IUPAC name is [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium.

Molecular Properties

Compound Name[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium
PubChem CID158077425
Molecular FormulaC26H29F2O7S2+
Molecular Weight555.64 g/mol
Exact Mass555.13
IUPAC Name[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium
SMILESCOCCOCCOc1ccc([S+](c2ccccc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C26H28F2O7S2/c1-20(26(27,28)37(29,30)31)35-22-10-14-25(15-11-22)36(23-6-4-3-5-7-23)24-12-8-21(9-13-24)34-19-18-33-17-16-32-2/h3-15,20H,16-19H2,1-2H3/p+1
InChIKeyZYLYZRCKGNKNJO-UHFFFAOYSA-O
XLogP5.07
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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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]-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-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium
CID 156683914
[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

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium?
The IUPAC name of [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium (CID 158077425) is [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium.
What is the SMILES notation for [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium?
The canonical SMILES for [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium is COCCOCCOc1ccc([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-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium?
The InChIKey is ZYLYZRCKGNKNJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28F2O7S2/c1-20(26(27,28)37(29,30)31)35-22-10-14-25(15-11-22)36(23-6-4-3-5-7-23)24-12-8-21(9-13-24)34-19-18-33-17-16-32-2/h3-15,20H,16-19H2,1-2H3/p+1.
What are the key properties of [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium?
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium has a molecular weight of 555.64 g/mol, XLogP of 5.07, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium is sourced from PubChem (CID 158077425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).