[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]sulfanium

C29H25F10O6S2+ — CID 155623559

IUPAC[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]sulfanium
SMILESCC1(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)O)cc3)cc2)OCC(F)(F)C(F)(F)C(F)(F)CO1
InChIInChI=1S/C29H24F10O6S2/c1-24(44-17-26(32,33)28(36,37)27(34,35)18-45-24)19-7-11-22(12-8-19)46(21-5-3-2-4-6-21)23-13-9-20(10-14-23)43-16-15-25(30,31)29(38,39)47(40,41)42/h2-14H,15-18H2,1H3/p+1
InChIKeyKRRUQQHUSKWKOS-UHFFFAOYSA-O
MW723.63 g/mol
LogP7.79
Rot. Bonds10

About [4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]sulfanium

[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]sulfanium (PubChem CID 155623559) has the molecular formula C29H25F10O6S2+ and a molecular weight of 723.63 g/mol. Its IUPAC name is [4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]sulfanium.

Molecular Properties

Compound Name[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]sulfanium
PubChem CID155623559
Molecular FormulaC29H25F10O6S2+
Molecular Weight723.63 g/mol
Exact Mass723.09
IUPAC Name[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]sulfanium
SMILESCC1(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)O)cc3)cc2)OCC(F)(F)C(F)(F)C(F)(F)CO1
InChIInChI=1S/C29H24F10O6S2/c1-24(44-17-26(32,33)28(36,37)27(34,35)18-45-24)19-7-11-22(12-8-19)46(21-5-3-2-4-6-21)23-13-9-20(10-14-23)43-16-15-25(30,31)29(38,39)47(40,41)42/h2-14H,15-18H2,1H3/p+1
InChIKeyKRRUQQHUSKWKOS-UHFFFAOYSA-O
XLogP7.79
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.63
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]sulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]sulfanium?
The IUPAC name of [4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]sulfanium (CID 155623559) is [4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]sulfanium.
What is the SMILES notation for [4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]sulfanium?
The canonical SMILES for [4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]sulfanium is CC1(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)O)cc3)cc2)OCC(F)(F)C(F)(F)C(F)(F)CO1.
What is the InChIKey of [4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]sulfanium?
The InChIKey is KRRUQQHUSKWKOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H24F10O6S2/c1-24(44-17-26(32,33)28(36,37)27(34,35)18-45-24)19-7-11-22(12-8-19)46(21-5-3-2-4-6-21)23-13-9-20(10-14-23)43-16-15-25(30,31)29(38,39)47(40,41)42/h2-14H,15-18H2,1H3/p+1.
What are the key properties of [4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]sulfanium?
[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]sulfanium has a molecular weight of 723.63 g/mol, XLogP of 7.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenyl-[4-(3,3,4,4-tetrafluoro-4-sulfobutoxy)phenyl]sulfanium is sourced from PubChem (CID 155623559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).