2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate

C83H72F22O18S6 — CID 158384554

IUPAC2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate
SMILESCC(Oc1ccc([S+](c2ccc(C3(C)OCC(F)(F)C(F)(F)C(F)(F)CO3)cc2)c2cc(F)cc(F)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C3(C)OCC(F)(F)C(F)(F)CO3)cc2)c2cc(F)cc(F)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C3(C)OCCCCCO3)cc2)c2cc(F)cc(F)c2)cc1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C28H22F10O6S2.C28H28F4O6S2.C27H22F8O6S2/c1-16(27(35,36)46(39,40)41)44-20-5-9-22(10-6-20)45(23-12-18(29)11-19(30)13-23)21-7-3-17(4-8-21)24(2)42-14-25(31,32)28(37,38)26(33,34)15-43-24;1-19(28(31,32)40(33,34)35)38-23-8-12-25(13-9-23)39(26-17-21(29)16-22(30)18-26)24-10-6-20(7-11-24)27(2)36-14-4-3-5-15-37-27;1-16(27(34,35)43(36,37)38)41-20-5-9-22(10-6-20)42(23-12-18(28)11-19(29)13-23)21-7-3-17(4-8-21)24(2)39-14-25(30,31)26(32,33)15-40-24/h3-13,16H,14-15H2,1-2H3;6-13,16-19H,3-5,14-15H2,1-2H3;3-13,16H,14-15H2,1-2H3
InChIKeyGWFCRRNUAMSQES-UHFFFAOYSA-N
MW1967.83 g/mol
LogP19.90
Rot. Bonds24

About 2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate

2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate (PubChem CID 158384554) has the molecular formula C83H72F22O18S6 and a molecular weight of 1967.83 g/mol. Its IUPAC name is 2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate.

Molecular Properties

Compound Name2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate
PubChem CID158384554
Molecular FormulaC83H72F22O18S6
Molecular Weight1967.83 g/mol
Exact Mass1966.27
IUPAC Name2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate
SMILESCC(Oc1ccc([S+](c2ccc(C3(C)OCC(F)(F)C(F)(F)C(F)(F)CO3)cc2)c2cc(F)cc(F)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C3(C)OCC(F)(F)C(F)(F)CO3)cc2)c2cc(F)cc(F)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C3(C)OCCCCCO3)cc2)c2cc(F)cc(F)c2)cc1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C28H22F10O6S2.C28H28F4O6S2.C27H22F8O6S2/c1-16(27(35,36)46(39,40)41)44-20-5-9-22(10-6-20)45(23-12-18(29)11-19(30)13-23)21-7-3-17(4-8-21)24(2)42-14-25(31,32)28(37,38)26(33,34)15-43-24;1-19(28(31,32)40(33,34)35)38-23-8-12-25(13-9-23)39(26-17-21(29)16-22(30)18-26)24-10-6-20(7-11-24)27(2)36-14-4-3-5-15-37-27;1-16(27(34,35)43(36,37)38)41-20-5-9-22(10-6-20)42(23-12-18(28)11-19(29)13-23)21-7-3-17(4-8-21)24(2)39-14-25(30,31)26(32,33)15-40-24/h3-13,16H,14-15H2,1-2H3;6-13,16-19H,3-5,14-15H2,1-2H3;3-13,16H,14-15H2,1-2H3
InChIKeyGWFCRRNUAMSQES-UHFFFAOYSA-N
XLogP19.90
TPSA254.67 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001967.83
LogP ≤ 519.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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 2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?
The IUPAC name of 2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate (CID 158384554) is 2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate.
What is the SMILES notation for 2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?
The canonical SMILES for 2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate is CC(Oc1ccc([S+](c2ccc(C3(C)OCC(F)(F)C(F)(F)C(F)(F)CO3)cc2)c2cc(F)cc(F)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C3(C)OCC(F)(F)C(F)(F)CO3)cc2)c2cc(F)cc(F)c2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(C3(C)OCCCCCO3)cc2)c2cc(F)cc(F)c2)cc1)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?
The InChIKey is GWFCRRNUAMSQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F10O6S2.C28H28F4O6S2.C27H22F8O6S2/c1-16(27(35,36)46(39,40)41)44-20-5-9-22(10-6-20)45(23-12-18(29)11-19(30)13-23)21-7-3-17(4-8-21)24(2)42-14-25(31,32)28(37,38)26(33,34)15-43-24;1-19(28(31,32)40(33,34)35)38-23-8-12-25(13-9-23)39(26-17-21(29)16-22(30)18-26)24-10-6-20(7-11-24)27(2)36-14-4-3-5-15-37-27;1-16(27(34,35)43(36,37)38)41-20-5-9-22(10-6-20)42(23-12-18(28)11-19(29)13-23)21-7-3-17(4-8-21)24(2)39-14-25(30,31)26(32,33)15-40-24/h3-13,16H,14-15H2,1-2H3;6-13,16-19H,3-5,14-15H2,1-2H3;3-13,16H,14-15H2,1-2H3.
What are the key properties of 2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?
2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate has a molecular weight of 1967.83 g/mol, XLogP of 19.90, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6,7,7-hexafluoro-2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(2-methyl-1,3-dioxocan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(3,5-difluorophenyl)-[4-(5,5,6,6-tetrafluoro-2-methyl-1,3-dioxepan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 158384554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).