1,1-difluoro-2-hydroxyethanesulfonate;triphenylsulfanium

C20H18F2O4S2 — CID 86632756

IUPAC1,1-difluoro-2-hydroxyethanesulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)CO.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C2H4F2O4S/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)9(6,7)8/h1-15H;5H,1H2,(H,6,7,8)/q+1;/p-1
InChIKeyNQECNQVTAPRTRZ-UHFFFAOYSA-M
MW424.49 g/mol
LogP3.90
Rot. Bonds5

About 1,1-difluoro-2-hydroxyethanesulfonate;triphenylsulfanium

1,1-difluoro-2-hydroxyethanesulfonate;triphenylsulfanium (PubChem CID 86632756) has the molecular formula C20H18F2O4S2 and a molecular weight of 424.49 g/mol. Its IUPAC name is 1,1-difluoro-2-hydroxyethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-hydroxyethanesulfonate;triphenylsulfanium
PubChem CID86632756
Molecular FormulaC20H18F2O4S2
Molecular Weight424.49 g/mol
Exact Mass424.06
IUPAC Name1,1-difluoro-2-hydroxyethanesulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)CO.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C2H4F2O4S/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)9(6,7)8/h1-15H;5H,1H2,(H,6,7,8)/q+1;/p-1
InChIKeyNQECNQVTAPRTRZ-UHFFFAOYSA-M
XLogP3.90
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.90
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-hydroxyethanesulfonate;triphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-hydroxyethanesulfonate;triphenylsulfanium (CID 86632756) is 1,1-difluoro-2-hydroxyethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-hydroxyethanesulfonate;triphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-hydroxyethanesulfonate;triphenylsulfanium is O=S(=O)([O-])C(F)(F)CO.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-hydroxyethanesulfonate;triphenylsulfanium?
The InChIKey is NQECNQVTAPRTRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C2H4F2O4S/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)9(6,7)8/h1-15H;5H,1H2,(H,6,7,8)/q+1;/p-1.
What are the key properties of 1,1-difluoro-2-hydroxyethanesulfonate;triphenylsulfanium?
1,1-difluoro-2-hydroxyethanesulfonate;triphenylsulfanium has a molecular weight of 424.49 g/mol, XLogP of 3.90, 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-hydroxyethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 86632756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).