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

C2H3F3NO3S- — CID 18378142

IUPACN-(2,2,2-trifluoroethyl)sulfamate
SMILESO=S(=O)([O-])NCC(F)(F)F
InChIInChI=1S/C2H4F3NO3S/c3-2(4,5)1-6-10(7,8)9/h6H,1H2,(H,7,8,9)/p-1
InChIKeyLODKCHOCDCQNJD-UHFFFAOYSA-M
MW178.11 g/mol
LogP-0.40
Rot. Bonds2

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

N-(2,2,2-trifluoroethyl)sulfamate (PubChem CID 18378142) has the molecular formula C2H3F3NO3S- and a molecular weight of 178.11 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)sulfamate.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)sulfamate
PubChem CID18378142
Molecular FormulaC2H3F3NO3S-
Molecular Weight178.11 g/mol
Exact Mass177.98
IUPAC NameN-(2,2,2-trifluoroethyl)sulfamate
SMILESO=S(=O)([O-])NCC(F)(F)F
InChIInChI=1S/C2H4F3NO3S/c3-2(4,5)1-6-10(7,8)9/h6H,1H2,(H,7,8,9)/p-1
InChIKeyLODKCHOCDCQNJD-UHFFFAOYSA-M
XLogP-0.40
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-Trifluoro-2-(sulfinatoamino)ethane
CID 23192792
Difluoroethylsulfamide
CID 112695841
N-(2,2,2-trifluoroethyl)sulfamoyl chloride
CID 13591655
2,2,2-Trifluoroethylsulfamic acid
CID 17804126
N-(1,2,2-trifluoroethyl)sulfamoyl chloride
CID 21867276
sodium;N-(2,2,2-trifluoroethyl)sulfamate
CID 23705466
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
2,2,2-trifluoro-N-(methylsulfamoyl)ethanamine
CID 114807143
N-(2,2-difluoroethyl)sulfamoyl chloride
CID 114958413

Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethyl)sulfamate?
The IUPAC name of N-(2,2,2-trifluoroethyl)sulfamate (CID 18378142) is N-(2,2,2-trifluoroethyl)sulfamate.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)sulfamate?
The canonical SMILES for N-(2,2,2-trifluoroethyl)sulfamate is O=S(=O)([O-])NCC(F)(F)F.
What is the InChIKey of N-(2,2,2-trifluoroethyl)sulfamate?
The InChIKey is LODKCHOCDCQNJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H4F3NO3S/c3-2(4,5)1-6-10(7,8)9/h6H,1H2,(H,7,8,9)/p-1.
What are the key properties of N-(2,2,2-trifluoroethyl)sulfamate?
N-(2,2,2-trifluoroethyl)sulfamate has a molecular weight of 178.11 g/mol, XLogP of -0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethyl)sulfamate is sourced from PubChem (CID 18378142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).