sodium 1,1,1-trifluoro-2-(sulfinatoamino)ethane

C2H3F3NNaO2S — CID 88617417

IUPACsodium 1,1,1-trifluoro-2-(sulfinatoamino)ethane
SMILESO=S([O-])NCC(F)(F)F.[Na+]
InChIInChI=1S/C2H4F3NO2S.Na/c3-2(4,5)1-6-9(7)8;/h6H,1H2,(H,7,8);/q;+1/p-1
InChIKeyIINKMUPJJDWAKV-UHFFFAOYSA-M
MW185.10 g/mol
LogP-3.06
Rot. Bonds2

About sodium 1,1,1-trifluoro-2-(sulfinatoamino)ethane

sodium 1,1,1-trifluoro-2-(sulfinatoamino)ethane (PubChem CID 88617417) has the molecular formula C2H3F3NNaO2S and a molecular weight of 185.10 g/mol. Its IUPAC name is sodium 1,1,1-trifluoro-2-(sulfinatoamino)ethane.

Molecular Properties

Compound Namesodium 1,1,1-trifluoro-2-(sulfinatoamino)ethane
PubChem CID88617417
Molecular FormulaC2H3F3NNaO2S
Molecular Weight185.10 g/mol
Exact Mass184.97
IUPAC Namesodium 1,1,1-trifluoro-2-(sulfinatoamino)ethane
SMILESO=S([O-])NCC(F)(F)F.[Na+]
InChIInChI=1S/C2H4F3NO2S.Na/c3-2(4,5)1-6-9(7)8;/h6H,1H2,(H,7,8);/q;+1/p-1
InChIKeyIINKMUPJJDWAKV-UHFFFAOYSA-M
XLogP-3.06
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.10
LogP ≤ 5-3.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 1,1,1-trifluoro-2-(sulfinatoamino)ethane?
The IUPAC name of sodium 1,1,1-trifluoro-2-(sulfinatoamino)ethane (CID 88617417) is sodium 1,1,1-trifluoro-2-(sulfinatoamino)ethane.
What is the SMILES notation for sodium 1,1,1-trifluoro-2-(sulfinatoamino)ethane?
The canonical SMILES for sodium 1,1,1-trifluoro-2-(sulfinatoamino)ethane is O=S([O-])NCC(F)(F)F.[Na+].
What is the InChIKey of sodium 1,1,1-trifluoro-2-(sulfinatoamino)ethane?
The InChIKey is IINKMUPJJDWAKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H4F3NO2S.Na/c3-2(4,5)1-6-9(7)8;/h6H,1H2,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 1,1,1-trifluoro-2-(sulfinatoamino)ethane?
sodium 1,1,1-trifluoro-2-(sulfinatoamino)ethane has a molecular weight of 185.10 g/mol, XLogP of -3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,1-trifluoro-2-(sulfinatoamino)ethane is sourced from PubChem (CID 88617417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).