[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(1-methoxyethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium

C27H25F8O7S2+ — CID 140846986

IUPAC[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(1-methoxyethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium
SMILESCOC(C)OC(COc1ccc([S+](c2ccccc2)c2ccc(OCC(F)(F)S(=O)(=O)O)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H24F8O7S2/c1-18(39-2)42-24(26(30,31)32,27(33,34)35)16-40-19-8-12-22(13-9-19)43(21-6-4-3-5-7-21)23-14-10-20(11-15-23)41-17-25(28,29)44(36,37)38/h3-15,18H,16-17H2,1-2H3/p+1
InChIKeyDPFDNQCBGLGJOA-UHFFFAOYSA-O
MW677.61 g/mol
LogP6.89
Rot. Bonds13

About [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(1-methoxyethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium

[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(1-methoxyethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium (PubChem CID 140846986) has the molecular formula C27H25F8O7S2+ and a molecular weight of 677.61 g/mol. Its IUPAC name is [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(1-methoxyethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium.

Molecular Properties

Compound Name[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(1-methoxyethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium
PubChem CID140846986
Molecular FormulaC27H25F8O7S2+
Molecular Weight677.61 g/mol
Exact Mass677.09
IUPAC Name[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(1-methoxyethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium
SMILESCOC(C)OC(COc1ccc([S+](c2ccccc2)c2ccc(OCC(F)(F)S(=O)(=O)O)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H24F8O7S2/c1-18(39-2)42-24(26(30,31)32,27(33,34)35)16-40-19-8-12-22(13-9-19)43(21-6-4-3-5-7-21)23-14-10-20(11-15-23)41-17-25(28,29)44(36,37)38/h3-15,18H,16-17H2,1-2H3/p+1
InChIKeyDPFDNQCBGLGJOA-UHFFFAOYSA-O
XLogP6.89
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.61
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 154594595
1,1-difluoro-2-phenoxyethanesulfonic acid
CID 129070528
bis(4-methylphenyl)-[4-(2,3,3,3-tetrafluoro-2-sulfopropoxy)phenyl]sulfanium
CID 154594580
diphenyl-[4-[3,3,3-trifluoro-2-(trifluoromethyl)-2-trimethylsilyloxypropoxy]phenyl]sulfanium
CID 140915980
1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594518
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-(2-methoxyethoxy)phenyl]-phenylsulfanium
CID 157187829
[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 157134999
1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594394
[4-(2-methoxyethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium
CID 140916010
[4-(1,1-difluoro-1-sulfopropan-2-yl)oxyphenyl]-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium
CID 158077425
[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
CID 162423171
[2,4-bis[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]-[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfanium
CID 163920338

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(1-methoxyethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
The IUPAC name of [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(1-methoxyethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium (CID 140846986) is [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(1-methoxyethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium.
What is the SMILES notation for [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(1-methoxyethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
The canonical SMILES for [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(1-methoxyethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium is COC(C)OC(COc1ccc([S+](c2ccccc2)c2ccc(OCC(F)(F)S(=O)(=O)O)cc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(1-methoxyethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
The InChIKey is DPFDNQCBGLGJOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H24F8O7S2/c1-18(39-2)42-24(26(30,31)32,27(33,34)35)16-40-19-8-12-22(13-9-19)43(21-6-4-3-5-7-21)23-14-10-20(11-15-23)41-17-25(28,29)44(36,37)38/h3-15,18H,16-17H2,1-2H3/p+1.
What are the key properties of [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(1-methoxyethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(1-methoxyethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium has a molecular weight of 677.61 g/mol, XLogP of 6.89, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-phenyl-[4-[3,3,3-trifluoro-2-(1-methoxyethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium is sourced from PubChem (CID 140846986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).