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

C21H18F2O5S2 — CID 22389812

IUPAC1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium
SMILESCOC(=O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C3H4F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-2(6)3(4,5)11(7,8)9/h1-15H;1H3,(H,7,8,9)/q+1;/p-1
InChIKeyJESLZAVBCIOAPN-UHFFFAOYSA-M
MW452.50 g/mol
LogP4.08
Rot. Bonds5

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

1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium (PubChem CID 22389812) has the molecular formula C21H18F2O5S2 and a molecular weight of 452.50 g/mol. Its IUPAC name is 1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium
PubChem CID22389812
Molecular FormulaC21H18F2O5S2
Molecular Weight452.50 g/mol
Exact Mass452.06
IUPAC Name1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium
SMILESCOC(=O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C3H4F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-2(6)3(4,5)11(7,8)9/h1-15H;1H3,(H,7,8,9)/q+1;/p-1
InChIKeyJESLZAVBCIOAPN-UHFFFAOYSA-M
XLogP4.08
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxy-2-oxoethanesulfonate;triphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium (CID 22389812) is 1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium is COC(=O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium?
The InChIKey is JESLZAVBCIOAPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C3H4F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-2(6)3(4,5)11(7,8)9/h1-15H;1H3,(H,7,8,9)/q+1;/p-1.
What are the key properties of 1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium?
1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium has a molecular weight of 452.50 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 22389812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).