methyl(3,3,3-trifluoropropyl)sulfamic acid

C4H8F3NO3S — CID 148820355

IUPACmethyl(3,3,3-trifluoropropyl)sulfamic acid
SMILESCN(CCC(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C4H8F3NO3S/c1-8(12(9,10)11)3-2-4(5,6)7/h2-3H2,1H3,(H,9,10,11)
InChIKeyORQSDDFHYROMGB-UHFFFAOYSA-N
MW207.17 g/mol
LogP0.67
Rot. Bonds3

About methyl(3,3,3-trifluoropropyl)sulfamic acid

methyl(3,3,3-trifluoropropyl)sulfamic acid (PubChem CID 148820355) has the molecular formula C4H8F3NO3S and a molecular weight of 207.17 g/mol. Its IUPAC name is methyl(3,3,3-trifluoropropyl)sulfamic acid.

Molecular Properties

Compound Namemethyl(3,3,3-trifluoropropyl)sulfamic acid
PubChem CID148820355
Molecular FormulaC4H8F3NO3S
Molecular Weight207.17 g/mol
Exact Mass207.02
IUPAC Namemethyl(3,3,3-trifluoropropyl)sulfamic acid
SMILESCN(CCC(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C4H8F3NO3S/c1-8(12(9,10)11)3-2-4(5,6)7/h2-3H2,1H3,(H,9,10,11)
InChIKeyORQSDDFHYROMGB-UHFFFAOYSA-N
XLogP0.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.17
LogP ≤ 50.67
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(3,3,3-trifluoropropyl)sulfamic acid?
The IUPAC name of methyl(3,3,3-trifluoropropyl)sulfamic acid (CID 148820355) is methyl(3,3,3-trifluoropropyl)sulfamic acid.
What is the SMILES notation for methyl(3,3,3-trifluoropropyl)sulfamic acid?
The canonical SMILES for methyl(3,3,3-trifluoropropyl)sulfamic acid is CN(CCC(F)(F)F)S(=O)(=O)O.
What is the InChIKey of methyl(3,3,3-trifluoropropyl)sulfamic acid?
The InChIKey is ORQSDDFHYROMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F3NO3S/c1-8(12(9,10)11)3-2-4(5,6)7/h2-3H2,1H3,(H,9,10,11).
What are the key properties of methyl(3,3,3-trifluoropropyl)sulfamic acid?
methyl(3,3,3-trifluoropropyl)sulfamic acid has a molecular weight of 207.17 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(3,3,3-trifluoropropyl)sulfamic acid is sourced from PubChem (CID 148820355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).