1,1-difluoro-2-(8-hydroxyoctoxy)-2-oxoethanesulfonate;triphenylsulfanium

C28H32F2O6S2 — CID 86613395

IUPAC1,1-difluoro-2-(8-hydroxyoctoxy)-2-oxoethanesulfonate;triphenylsulfanium
SMILESO=C(OCCCCCCCCO)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H18F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-10(12,19(15,16)17)9(14)18-8-6-4-2-1-3-5-7-13/h1-15H;13H,1-8H2,(H,15,16,17)/q+1;/p-1
InChIKeyBZVDEPSWJOQNHA-UHFFFAOYSA-M
MW566.69 g/mol
LogP5.78
Rot. Bonds13

About 1,1-difluoro-2-(8-hydroxyoctoxy)-2-oxoethanesulfonate;triphenylsulfanium

1,1-difluoro-2-(8-hydroxyoctoxy)-2-oxoethanesulfonate;triphenylsulfanium (PubChem CID 86613395) has the molecular formula C28H32F2O6S2 and a molecular weight of 566.69 g/mol. Its IUPAC name is 1,1-difluoro-2-(8-hydroxyoctoxy)-2-oxoethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-(8-hydroxyoctoxy)-2-oxoethanesulfonate;triphenylsulfanium
PubChem CID86613395
Molecular FormulaC28H32F2O6S2
Molecular Weight566.69 g/mol
Exact Mass566.16
IUPAC Name1,1-difluoro-2-(8-hydroxyoctoxy)-2-oxoethanesulfonate;triphenylsulfanium
SMILESO=C(OCCCCCCCCO)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H18F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-10(12,19(15,16)17)9(14)18-8-6-4-2-1-3-5-7-13/h1-15H;13H,1-8H2,(H,15,16,17)/q+1;/p-1
InChIKeyBZVDEPSWJOQNHA-UHFFFAOYSA-M
XLogP5.78
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-(8-hydroxyoctoxy)-2-oxoethanesulfonate;triphenylsulfanium 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-difluoro-2-(8-hydroxyoctoxy)-2-oxoethanesulfonate;triphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-(8-hydroxyoctoxy)-2-oxoethanesulfonate;triphenylsulfanium (CID 86613395) is 1,1-difluoro-2-(8-hydroxyoctoxy)-2-oxoethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-(8-hydroxyoctoxy)-2-oxoethanesulfonate;triphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-(8-hydroxyoctoxy)-2-oxoethanesulfonate;triphenylsulfanium is O=C(OCCCCCCCCO)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-(8-hydroxyoctoxy)-2-oxoethanesulfonate;triphenylsulfanium?
The InChIKey is BZVDEPSWJOQNHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C10H18F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-10(12,19(15,16)17)9(14)18-8-6-4-2-1-3-5-7-13/h1-15H;13H,1-8H2,(H,15,16,17)/q+1;/p-1.
What are the key properties of 1,1-difluoro-2-(8-hydroxyoctoxy)-2-oxoethanesulfonate;triphenylsulfanium?
1,1-difluoro-2-(8-hydroxyoctoxy)-2-oxoethanesulfonate;triphenylsulfanium has a molecular weight of 566.69 g/mol, XLogP of 5.78, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(8-hydroxyoctoxy)-2-oxoethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 86613395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).