sodium N-(2,2,2-trifluoroethyl)sulfamate

C2H3F3NNaO3S — CID 23705466

IUPACsodium N-(2,2,2-trifluoroethyl)sulfamate
SMILESO=S(=O)([O-])NCC(F)(F)F.[Na+]
InChIInChI=1S/C2H4F3NO3S.Na/c3-2(4,5)1-6-10(7,8)9;/h6H,1H2,(H,7,8,9);/q;+1/p-1
InChIKeyQRRSREZMKFWYBM-UHFFFAOYSA-M
MW201.10 g/mol
LogP-3.40
Rot. Bonds2

About sodium N-(2,2,2-trifluoroethyl)sulfamate

sodium N-(2,2,2-trifluoroethyl)sulfamate (PubChem CID 23705466) has the molecular formula C2H3F3NNaO3S and a molecular weight of 201.10 g/mol. Its IUPAC name is sodium N-(2,2,2-trifluoroethyl)sulfamate.

Molecular Properties

Compound Namesodium N-(2,2,2-trifluoroethyl)sulfamate
PubChem CID23705466
Molecular FormulaC2H3F3NNaO3S
Molecular Weight201.10 g/mol
Exact Mass200.97
IUPAC Namesodium N-(2,2,2-trifluoroethyl)sulfamate
SMILESO=S(=O)([O-])NCC(F)(F)F.[Na+]
InChIInChI=1S/C2H4F3NO3S.Na/c3-2(4,5)1-6-10(7,8)9;/h6H,1H2,(H,7,8,9);/q;+1/p-1
InChIKeyQRRSREZMKFWYBM-UHFFFAOYSA-M
XLogP-3.40
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.10
LogP ≤ 5-3.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium N-(2,2,2-trifluoroethyl)sulfamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1-Trifluoro-2-(sulfinatoamino)ethane
CID 23192792
N-(2,2,2-trifluoroethyl)sulfamoyl chloride
CID 13591655
2,2,2-Trifluoroethylsulfamate
CID 18378142
N-(1,2,2-trifluoroethyl)sulfamoyl chloride
CID 21867276
sodium N-(3,3,3-trifluoropropyl)sulfamate
CID 23705471
potassium;N-(2,2,2-trifluoroethyl)sulfamate
CID 23705472
N-(2,2-difluoroethyl)sulfamate
CID 86632791
1,1,1-Trifluoro-2-(sulfamoylamino)ethane
CID 87272721
Sodium 1,1,1-trifluoro-2-(sulfinatoamino)ethane
CID 88617417
N-(2,2,2-trifluoroethyl)sulfamoyl bromide
CID 176381036

Frequently Asked Questions

What is the IUPAC name of sodium N-(2,2,2-trifluoroethyl)sulfamate?
The IUPAC name of sodium N-(2,2,2-trifluoroethyl)sulfamate (CID 23705466) is sodium N-(2,2,2-trifluoroethyl)sulfamate.
What is the SMILES notation for sodium N-(2,2,2-trifluoroethyl)sulfamate?
The canonical SMILES for sodium N-(2,2,2-trifluoroethyl)sulfamate is O=S(=O)([O-])NCC(F)(F)F.[Na+].
What is the InChIKey of sodium N-(2,2,2-trifluoroethyl)sulfamate?
The InChIKey is QRRSREZMKFWYBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H4F3NO3S.Na/c3-2(4,5)1-6-10(7,8)9;/h6H,1H2,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium N-(2,2,2-trifluoroethyl)sulfamate?
sodium N-(2,2,2-trifluoroethyl)sulfamate has a molecular weight of 201.10 g/mol, XLogP of -3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(2,2,2-trifluoroethyl)sulfamate is sourced from PubChem (CID 23705466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).