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

C27H20F8O7S2 — CID 155623554

IUPAC1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate
SMILESCC1(c2ccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCC(F)(F)C(F)(F)C(F)(F)CO1
InChIInChI=1S/C27H20F8O7S2/c1-23(40-15-24(28,29)27(34,35)25(30,31)16-41-23)17-7-11-20(12-8-17)43(19-5-3-2-4-6-19)21-13-9-18(10-14-21)42-22(36)26(32,33)44(37,38)39/h2-14H,15-16H2,1H3
InChIKeyGRAOPMCEZHIUAN-UHFFFAOYSA-N
MW672.57 g/mol
LogP5.95
Rot. Bonds7

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

1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate (PubChem CID 155623554) has the molecular formula C27H20F8O7S2 and a molecular weight of 672.57 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate
PubChem CID155623554
Molecular FormulaC27H20F8O7S2
Molecular Weight672.57 g/mol
Exact Mass672.05
IUPAC Name1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate
SMILESCC1(c2ccc([S+](c3ccccc3)c3ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OCC(F)(F)C(F)(F)C(F)(F)CO1
InChIInChI=1S/C27H20F8O7S2/c1-23(40-15-24(28,29)27(34,35)25(30,31)16-41-23)17-7-11-20(12-8-17)43(19-5-3-2-4-6-19)21-13-9-18(10-14-21)42-22(36)26(32,33)44(37,38)39/h2-14H,15-16H2,1H3
InChIKeyGRAOPMCEZHIUAN-UHFFFAOYSA-N
XLogP5.95
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.57
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate (CID 155623554) is 1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate is CC1(c2ccc([S+](c3ccccc3)c3ccc(OC(=O)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-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate?
The InChIKey is GRAOPMCEZHIUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F8O7S2/c1-23(40-15-24(28,29)27(34,35)25(30,31)16-41-23)17-7-11-20(12-8-17)43(19-5-3-2-4-6-19)21-13-9-18(10-14-21)42-22(36)26(32,33)44(37,38)39/h2-14H,15-16H2,1H3.
What are the key properties of 1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate?
1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate has a molecular weight of 672.57 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[4-[[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]-phenylsulfonio]phenoxy]-2-oxoethanesulfonate is sourced from PubChem (CID 155623554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).