1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate

C29H30F4O6S2 — CID 155623556

IUPAC1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate
SMILESCC1(C)COC(C)(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OC1
InChIInChI=1S/C29H30F4O6S2/c1-26(2)19-38-27(3,39-20-26)21-9-13-24(14-10-21)40(23-7-5-4-6-8-23)25-15-11-22(12-16-25)37-18-17-28(30,31)29(32,33)41(34,35)36/h4-16H,17-20H2,1-3H3
InChIKeyREFGQHLVRMNWID-UHFFFAOYSA-N
MW614.68 g/mol
LogP6.57
Rot. Bonds10

About 1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate

1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate (PubChem CID 155623556) has the molecular formula C29H30F4O6S2 and a molecular weight of 614.68 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate
PubChem CID155623556
Molecular FormulaC29H30F4O6S2
Molecular Weight614.68 g/mol
Exact Mass614.14
IUPAC Name1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate
SMILESCC1(C)COC(C)(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OC1
InChIInChI=1S/C29H30F4O6S2/c1-26(2)19-38-27(3,39-20-26)21-9-13-24(14-10-21)40(23-7-5-4-6-8-23)25-15-11-22(12-16-25)37-18-17-28(30,31)29(32,33)41(34,35)36/h4-16H,17-20H2,1-3H3
InChIKeyREFGQHLVRMNWID-UHFFFAOYSA-N
XLogP6.57
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.68
LogP ≤ 56.57
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'}

Analyze 1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate (CID 155623556) is 1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate is CC1(C)COC(C)(c2ccc([S+](c3ccccc3)c3ccc(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)cc2)OC1.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate?
The InChIKey is REFGQHLVRMNWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4O6S2/c1-26(2)19-38-27(3,39-20-26)21-9-13-24(14-10-21)40(23-7-5-4-6-8-23)25-15-11-22(12-16-25)37-18-17-28(30,31)29(32,33)41(34,35)36/h4-16H,17-20H2,1-3H3.
What are the key properties of 1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate?
1,1,2,2-tetrafluoro-4-[4-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate has a molecular weight of 614.68 g/mol, XLogP of 6.57, 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-[phenyl-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]butane-1-sulfonate is sourced from PubChem (CID 155623556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).