1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;triphenylsulfanium

C20H16F2O5S2 — CID 86613393

IUPAC1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;triphenylsulfanium
SMILESO=C(O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C2H2F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-2(4,1(5)6)10(7,8)9/h1-15H;(H,5,6)(H,7,8,9)/q+1;/p-1
InChIKeyAMGXHWNGZFUDBJ-UHFFFAOYSA-M
MW438.47 g/mol
LogP3.99
Rot. Bonds5

About 1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;triphenylsulfanium

1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;triphenylsulfanium (PubChem CID 86613393) has the molecular formula C20H16F2O5S2 and a molecular weight of 438.47 g/mol. Its IUPAC name is 1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;triphenylsulfanium
PubChem CID86613393
Molecular FormulaC20H16F2O5S2
Molecular Weight438.47 g/mol
Exact Mass438.04
IUPAC Name1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;triphenylsulfanium
SMILESO=C(O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C2H2F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-2(4,1(5)6)10(7,8)9/h1-15H;(H,5,6)(H,7,8,9)/q+1;/p-1
InChIKeyAMGXHWNGZFUDBJ-UHFFFAOYSA-M
XLogP3.99
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;triphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;triphenylsulfanium (CID 86613393) is 1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;triphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;triphenylsulfanium is O=C(O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;triphenylsulfanium?
The InChIKey is AMGXHWNGZFUDBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C2H2F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-2(4,1(5)6)10(7,8)9/h1-15H;(H,5,6)(H,7,8,9)/q+1;/p-1.
What are the key properties of 1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;triphenylsulfanium?
1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;triphenylsulfanium has a molecular weight of 438.47 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-hydroxy-2-oxoethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 86613393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).