2-[4-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate

C34H40F2O8S2 — CID 155623549

IUPAC2-[4-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate
SMILESCC1(C)COC(C)(c2ccc([S+](c3ccc(OCC(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C4(C)OCC(C)(C)CO4)cc3)cc2)OC1
InChIInChI=1S/C34H40F2O8S2/c1-30(2)19-41-32(5,42-20-30)24-7-13-27(14-8-24)45(29-17-11-26(12-18-29)40-23-34(35,36)46(37,38)39)28-15-9-25(10-16-28)33(6)43-21-31(3,4)22-44-33/h7-18H,19-23H2,1-6H3
InChIKeyYUZZXEUMJVFEHP-UHFFFAOYSA-N
MW678.82 g/mol
LogP6.79
Rot. Bonds9

About 2-[4-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate

2-[4-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate (PubChem CID 155623549) has the molecular formula C34H40F2O8S2 and a molecular weight of 678.82 g/mol. Its IUPAC name is 2-[4-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[4-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate
PubChem CID155623549
Molecular FormulaC34H40F2O8S2
Molecular Weight678.82 g/mol
Exact Mass678.21
IUPAC Name2-[4-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate
SMILESCC1(C)COC(C)(c2ccc([S+](c3ccc(OCC(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C4(C)OCC(C)(C)CO4)cc3)cc2)OC1
InChIInChI=1S/C34H40F2O8S2/c1-30(2)19-41-32(5,42-20-30)24-7-13-27(14-8-24)45(29-17-11-26(12-18-29)40-23-34(35,36)46(37,38)39)28-15-9-25(10-16-28)33(6)43-21-31(3,4)22-44-33/h7-18H,19-23H2,1-6H3
InChIKeyYUZZXEUMJVFEHP-UHFFFAOYSA-N
XLogP6.79
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.82
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[4-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate (CID 155623549) is 2-[4-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[4-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[4-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate is CC1(C)COC(C)(c2ccc([S+](c3ccc(OCC(F)(F)S(=O)(=O)[O-])cc3)c3ccc(C4(C)OCC(C)(C)CO4)cc3)cc2)OC1.
What is the InChIKey of 2-[4-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate?
The InChIKey is YUZZXEUMJVFEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F2O8S2/c1-30(2)19-41-32(5,42-20-30)24-7-13-27(14-8-24)45(29-17-11-26(12-18-29)40-23-34(35,36)46(37,38)39)28-15-9-25(10-16-28)33(6)43-21-31(3,4)22-44-33/h7-18H,19-23H2,1-6H3.
What are the key properties of 2-[4-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate?
2-[4-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate has a molecular weight of 678.82 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bis[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfoniophenoxy]-1,1-difluoroethanesulfonate is sourced from PubChem (CID 155623549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).