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

C27H31F2O8S2+ — CID 157187831

IUPAC[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis[4-(2-methoxyethoxy)phenyl]sulfanium
SMILESCOCCOc1ccc([S+](c2ccc(OCCOC)cc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C27H30F2O8S2/c1-20(27(28,29)39(30,31)32)37-23-8-14-26(15-9-23)38(24-10-4-21(5-11-24)35-18-16-33-2)25-12-6-22(7-13-25)36-19-17-34-3/h4-15,20H,16-19H2,1-3H3/p+1
InChIKeyADTTTZOLOVSLAU-UHFFFAOYSA-O
MW585.67 g/mol
LogP5.08
Rot. Bonds15

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

[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis[4-(2-methoxyethoxy)phenyl]sulfanium (PubChem CID 157187831) has the molecular formula C27H31F2O8S2+ and a molecular weight of 585.67 g/mol. Its IUPAC name is [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis[4-(2-methoxyethoxy)phenyl]sulfanium.

Molecular Properties

Compound Name[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis[4-(2-methoxyethoxy)phenyl]sulfanium
PubChem CID157187831
Molecular FormulaC27H31F2O8S2+
Molecular Weight585.67 g/mol
Exact Mass585.14
IUPAC Name[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis[4-(2-methoxyethoxy)phenyl]sulfanium
SMILESCOCCOc1ccc([S+](c2ccc(OCCOC)cc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C27H30F2O8S2/c1-20(27(28,29)39(30,31)32)37-23-8-14-26(15-9-23)38(24-10-4-21(5-11-24)35-18-16-33-2)25-12-6-22(7-13-25)36-19-17-34-3/h4-15,20H,16-19H2,1-3H3/p+1
InChIKeyADTTTZOLOVSLAU-UHFFFAOYSA-O
XLogP5.08
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.67
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium
CID 158077425
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
bis(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]sulfanium
CID 157275746
[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 157134999
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(4-fluoro-2-methyl-1,3-dioxetan-2-yl)phenyl]-phenylsulfanium
CID 159393276
(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
2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid
CID 118423882
[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-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfanium
CID 157352154
(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2,6,6-trimethyl-1,3-dioxocan-2-yl)phenyl]sulfanium
CID 159079776
(4-tert-butylphenyl)-[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-methyl-4,6-di(propan-2-yl)-1,3-dioxan-2-yl]phenyl]sulfanium
CID 158715020

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis[4-(2-methoxyethoxy)phenyl]sulfanium?
The IUPAC name of [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis[4-(2-methoxyethoxy)phenyl]sulfanium (CID 157187831) is [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis[4-(2-methoxyethoxy)phenyl]sulfanium.
What is the SMILES notation for [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis[4-(2-methoxyethoxy)phenyl]sulfanium?
The canonical SMILES for [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis[4-(2-methoxyethoxy)phenyl]sulfanium is COCCOc1ccc([S+](c2ccc(OCCOC)cc2)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]-bis[4-(2-methoxyethoxy)phenyl]sulfanium?
The InChIKey is ADTTTZOLOVSLAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30F2O8S2/c1-20(27(28,29)39(30,31)32)37-23-8-14-26(15-9-23)38(24-10-4-21(5-11-24)35-18-16-33-2)25-12-6-22(7-13-25)36-19-17-34-3/h4-15,20H,16-19H2,1-3H3/p+1.
What are the key properties of [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis[4-(2-methoxyethoxy)phenyl]sulfanium?
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis[4-(2-methoxyethoxy)phenyl]sulfanium has a molecular weight of 585.67 g/mol, XLogP of 5.08, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-bis[4-(2-methoxyethoxy)phenyl]sulfanium is sourced from PubChem (CID 157187831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).