1,1,2,2-tetrafluoro-4-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate

C29H24F10O6S2 — CID 155623558

IUPAC1,1,2,2-tetrafluoro-4-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate
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
InChIKeyKRRUQQHUSKWKOS-UHFFFAOYSA-N
MW722.62 g/mol
LogP7.45
Rot. Bonds10

About 1,1,2,2-tetrafluoro-4-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate

1,1,2,2-tetrafluoro-4-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate (PubChem CID 155623558) has the molecular formula C29H24F10O6S2 and a molecular weight of 722.62 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate
PubChem CID155623558
Molecular FormulaC29H24F10O6S2
Molecular Weight722.62 g/mol
Exact Mass722.09
IUPAC Name1,1,2,2-tetrafluoro-4-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate
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
InChIKeyKRRUQQHUSKWKOS-UHFFFAOYSA-N
XLogP7.45
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.62
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-4-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate (CID 155623558) is 1,1,2,2-tetrafluoro-4-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate 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 1,1,2,2-tetrafluoro-4-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate?
The InChIKey is KRRUQQHUSKWKOS-UHFFFAOYSA-N. 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.
What are the key properties of 1,1,2,2-tetrafluoro-4-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate?
1,1,2,2-tetrafluoro-4-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate has a molecular weight of 722.62 g/mol, XLogP of 7.45, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]butane-1-sulfonate is sourced from PubChem (CID 155623558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).