[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-[[1,1,1,3,3,3-hexafluoro-2-[[4-[[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfonio]phenoxy]methyl]propan-2-yl]oxymethoxymethyl]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium

C53H43F19O14S4+2 — CID 134300077

IUPAC[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-[[1,1,1,3,3,3-hexafluoro-2-[[4-[[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfonio]phenoxy]methyl]propan-2-yl]oxymethoxymethyl]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium
SMILESCOCOC(COc1ccc([S+](c2ccc(COCOC(COc3ccc([S+](c4ccccc4)c4ccc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)c2ccc(OCC(F)(F)S(=O)(=O)O)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C53H41F19O14S4/c1-79-31-84-45(50(61,62)63,51(64,65)66)28-81-34-11-21-41(22-12-34)88(42-23-13-36(14-24-42)83-30-47(54,55)89(73,74)75)39-17-7-33(8-18-39)27-80-32-85-46(52(67,68)69,53(70,71)72)29-82-35-9-19-40(20-10-35)87(38-5-3-2-4-6-38)43-25-15-37(16-26-43)86-44(48(56,57)58)49(59,60)90(76,77)78/h2-26,44H,27-32H2,1H3/p+2
InChIKeyVVGMPDFXZLVPPU-UHFFFAOYSA-P
MW1393.14 g/mol
LogP13.82
Rot. Bonds28

About [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-[[1,1,1,3,3,3-hexafluoro-2-[[4-[[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfonio]phenoxy]methyl]propan-2-yl]oxymethoxymethyl]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium

[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-[[1,1,1,3,3,3-hexafluoro-2-[[4-[[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfonio]phenoxy]methyl]propan-2-yl]oxymethoxymethyl]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium (PubChem CID 134300077) has the molecular formula C53H43F19O14S4+2 and a molecular weight of 1393.14 g/mol. Its IUPAC name is [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-[[1,1,1,3,3,3-hexafluoro-2-[[4-[[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfonio]phenoxy]methyl]propan-2-yl]oxymethoxymethyl]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium.

Molecular Properties

Compound Name[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-[[1,1,1,3,3,3-hexafluoro-2-[[4-[[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfonio]phenoxy]methyl]propan-2-yl]oxymethoxymethyl]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium
PubChem CID134300077
Molecular FormulaC53H43F19O14S4+2
Molecular Weight1393.14 g/mol
Exact Mass1392.12
IUPAC Name[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-[[1,1,1,3,3,3-hexafluoro-2-[[4-[[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfonio]phenoxy]methyl]propan-2-yl]oxymethoxymethyl]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium
SMILESCOCOC(COc1ccc([S+](c2ccc(COCOC(COc3ccc([S+](c4ccccc4)c4ccc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)c2ccc(OCC(F)(F)S(=O)(=O)O)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C53H41F19O14S4/c1-79-31-84-45(50(61,62)63,51(64,65)66)28-81-34-11-21-41(22-12-34)88(42-23-13-36(14-24-42)83-30-47(54,55)89(73,74)75)39-17-7-33(8-18-39)27-80-32-85-46(52(67,68)69,53(70,71)72)29-82-35-9-19-40(20-10-35)87(38-5-3-2-4-6-38)43-25-15-37(16-26-43)86-44(48(56,57)58)49(59,60)90(76,77)78/h2-26,44H,27-32H2,1H3/p+2
InChIKeyVVGMPDFXZLVPPU-UHFFFAOYSA-P
XLogP13.82
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001393.14
LogP ≤ 513.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

Analyze [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-[[1,1,1,3,3,3-hexafluoro-2-[[4-[[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfonio]phenoxy]methyl]propan-2-yl]oxymethoxymethyl]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-[[1,1,1,3,3,3-hexafluoro-2-[[4-[[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfonio]phenoxy]methyl]propan-2-yl]oxymethoxymethyl]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
The IUPAC name of [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-[[1,1,1,3,3,3-hexafluoro-2-[[4-[[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfonio]phenoxy]methyl]propan-2-yl]oxymethoxymethyl]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium (CID 134300077) is [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-[[1,1,1,3,3,3-hexafluoro-2-[[4-[[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfonio]phenoxy]methyl]propan-2-yl]oxymethoxymethyl]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium.
What is the SMILES notation for [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-[[1,1,1,3,3,3-hexafluoro-2-[[4-[[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfonio]phenoxy]methyl]propan-2-yl]oxymethoxymethyl]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
The canonical SMILES for [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-[[1,1,1,3,3,3-hexafluoro-2-[[4-[[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfonio]phenoxy]methyl]propan-2-yl]oxymethoxymethyl]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium is COCOC(COc1ccc([S+](c2ccc(COCOC(COc3ccc([S+](c4ccccc4)c4ccc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)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]-[4-[[1,1,1,3,3,3-hexafluoro-2-[[4-[[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfonio]phenoxy]methyl]propan-2-yl]oxymethoxymethyl]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
The InChIKey is VVGMPDFXZLVPPU-UHFFFAOYSA-P. The full InChI is InChI=1S/C53H41F19O14S4/c1-79-31-84-45(50(61,62)63,51(64,65)66)28-81-34-11-21-41(22-12-34)88(42-23-13-36(14-24-42)83-30-47(54,55)89(73,74)75)39-17-7-33(8-18-39)27-80-32-85-46(52(67,68)69,53(70,71)72)29-82-35-9-19-40(20-10-35)87(38-5-3-2-4-6-38)43-25-15-37(16-26-43)86-44(48(56,57)58)49(59,60)90(76,77)78/h2-26,44H,27-32H2,1H3/p+2.
What are the key properties of [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-[[1,1,1,3,3,3-hexafluoro-2-[[4-[[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfonio]phenoxy]methyl]propan-2-yl]oxymethoxymethyl]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
[4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-[[1,1,1,3,3,3-hexafluoro-2-[[4-[[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfonio]phenoxy]methyl]propan-2-yl]oxymethoxymethyl]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium has a molecular weight of 1393.14 g/mol, XLogP of 13.82, 28 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-difluoro-2-sulfoethoxy)phenyl]-[4-[[1,1,1,3,3,3-hexafluoro-2-[[4-[[4-(1,1,1,3,3-pentafluoro-3-sulfopropan-2-yl)oxyphenyl]-phenylsulfonio]phenoxy]methyl]propan-2-yl]oxymethoxymethyl]phenyl]-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]sulfanium is sourced from PubChem (CID 134300077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).