methyl(2,2,2-trifluoroethyl)sulfamic acid

C3H6F3NO3S — CID 14323480

IUPACmethyl(2,2,2-trifluoroethyl)sulfamic acid
SMILESCN(CC(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C3H6F3NO3S/c1-7(11(8,9)10)2-3(4,5)6/h2H2,1H3,(H,8,9,10)
InChIKeyRTWATOHFUKUQEJ-UHFFFAOYSA-N
MW193.15 g/mol
LogP0.28
Rot. Bonds2

About methyl(2,2,2-trifluoroethyl)sulfamic acid

methyl(2,2,2-trifluoroethyl)sulfamic acid (PubChem CID 14323480) has the molecular formula C3H6F3NO3S and a molecular weight of 193.15 g/mol. Its IUPAC name is methyl(2,2,2-trifluoroethyl)sulfamic acid.

Molecular Properties

Compound Namemethyl(2,2,2-trifluoroethyl)sulfamic acid
PubChem CID14323480
Molecular FormulaC3H6F3NO3S
Molecular Weight193.15 g/mol
Exact Mass193.00
IUPAC Namemethyl(2,2,2-trifluoroethyl)sulfamic acid
SMILESCN(CC(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C3H6F3NO3S/c1-7(11(8,9)10)2-3(4,5)6/h2H2,1H3,(H,8,9,10)
InChIKeyRTWATOHFUKUQEJ-UHFFFAOYSA-N
XLogP0.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.15
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl(2,2,2-trifluoroethyl)sulfamic acid?
The IUPAC name of methyl(2,2,2-trifluoroethyl)sulfamic acid (CID 14323480) is methyl(2,2,2-trifluoroethyl)sulfamic acid.
What is the SMILES notation for methyl(2,2,2-trifluoroethyl)sulfamic acid?
The canonical SMILES for methyl(2,2,2-trifluoroethyl)sulfamic acid is CN(CC(F)(F)F)S(=O)(=O)O.
What is the InChIKey of methyl(2,2,2-trifluoroethyl)sulfamic acid?
The InChIKey is RTWATOHFUKUQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6F3NO3S/c1-7(11(8,9)10)2-3(4,5)6/h2H2,1H3,(H,8,9,10).
What are the key properties of methyl(2,2,2-trifluoroethyl)sulfamic acid?
methyl(2,2,2-trifluoroethyl)sulfamic acid has a molecular weight of 193.15 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(2,2,2-trifluoroethyl)sulfamic acid is sourced from PubChem (CID 14323480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).