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

C3H5F3LiNO3S — CID 155756495

IUPAClithium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate
SMILESCN(CC(F)(F)F)S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C3H6F3NO3S.Li/c1-7(11(8,9)10)2-3(4,5)6;/h2H2,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyMDAWSUPRHJJEJY-UHFFFAOYSA-M
MW199.08 g/mol
LogP-3.06
Rot. Bonds2

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

lithium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate (PubChem CID 155756495) has the molecular formula C3H5F3LiNO3S and a molecular weight of 199.08 g/mol. Its IUPAC name is lithium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate.

Molecular Properties

Compound Namelithium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate
PubChem CID155756495
Molecular FormulaC3H5F3LiNO3S
Molecular Weight199.08 g/mol
Exact Mass199.01
IUPAC Namelithium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate
SMILESCN(CC(F)(F)F)S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C3H6F3NO3S.Li/c1-7(11(8,9)10)2-3(4,5)6;/h2H2,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyMDAWSUPRHJJEJY-UHFFFAOYSA-M
XLogP-3.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.08
LogP ≤ 5-3.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-(2,2,2-trifluoroethyl)sulfamoyl chloride
CID 13591657
Methyl(2,2,2-trifluoroethyl)sulfamic acid
CID 14323480
sodium;N-methyl-N-(2,2,2-trifluoroethyl)sulfamate
CID 23692973
potassium;N-ethyl-N-(2,2,2-trifluoroethyl)sulfamate
CID 23705465
potassium;N-methyl-N-(2,2,2-trifluoroethyl)sulfamate
CID 23705467
sodium;N-ethyl-N-(2,2,2-trifluoroethyl)sulfamate
CID 23705470
[Sulfinato(trifluoromethyl)amino]ethane
CID 57212539
N-Methyl-N-(2,2,2-trifluoroethyl)-sulfamide
CID 60762867
N-(2,2-Difluoroethyl)-N-methylsulfamide
CID 88598102
chloro N-methyl-N-(2,2,2-trifluoroethyl)sulfamate
CID 139547171
lithium N,N-bis(2,2,2-trifluoroethyl)sulfamate
CID 153347504
Ethyl(trifluoromethyl)sulfamic acid
CID 169818741

Frequently Asked Questions

What is the IUPAC name of lithium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate?
The IUPAC name of lithium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate (CID 155756495) is lithium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate.
What is the SMILES notation for lithium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate?
The canonical SMILES for lithium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate is CN(CC(F)(F)F)S(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate?
The InChIKey is MDAWSUPRHJJEJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6F3NO3S.Li/c1-7(11(8,9)10)2-3(4,5)6;/h2H2,1H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of lithium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate?
lithium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate has a molecular weight of 199.08 g/mol, XLogP of -3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium N-methyl-N-(2,2,2-trifluoroethyl)sulfamate is sourced from PubChem (CID 155756495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).