methyl(4,4,4-trifluorobutyl)sulfamic acid

C5H10F3NO3S — CID 147797388

IUPACmethyl(4,4,4-trifluorobutyl)sulfamic acid
SMILESCN(CCCC(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C5H10F3NO3S/c1-9(13(10,11)12)4-2-3-5(6,7)8/h2-4H2,1H3,(H,10,11,12)
InChIKeyHKVHNEQRTWVXDW-UHFFFAOYSA-N
MW221.20 g/mol
LogP1.06
Rot. Bonds4

About methyl(4,4,4-trifluorobutyl)sulfamic acid

methyl(4,4,4-trifluorobutyl)sulfamic acid (PubChem CID 147797388) has the molecular formula C5H10F3NO3S and a molecular weight of 221.20 g/mol. Its IUPAC name is methyl(4,4,4-trifluorobutyl)sulfamic acid.

Molecular Properties

Compound Namemethyl(4,4,4-trifluorobutyl)sulfamic acid
PubChem CID147797388
Molecular FormulaC5H10F3NO3S
Molecular Weight221.20 g/mol
Exact Mass221.03
IUPAC Namemethyl(4,4,4-trifluorobutyl)sulfamic acid
SMILESCN(CCCC(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C5H10F3NO3S/c1-9(13(10,11)12)4-2-3-5(6,7)8/h2-4H2,1H3,(H,10,11,12)
InChIKeyHKVHNEQRTWVXDW-UHFFFAOYSA-N
XLogP1.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 51.06
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(4,4,4-trifluorobutyl)sulfamic acid?
The IUPAC name of methyl(4,4,4-trifluorobutyl)sulfamic acid (CID 147797388) is methyl(4,4,4-trifluorobutyl)sulfamic acid.
What is the SMILES notation for methyl(4,4,4-trifluorobutyl)sulfamic acid?
The canonical SMILES for methyl(4,4,4-trifluorobutyl)sulfamic acid is CN(CCCC(F)(F)F)S(=O)(=O)O.
What is the InChIKey of methyl(4,4,4-trifluorobutyl)sulfamic acid?
The InChIKey is HKVHNEQRTWVXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F3NO3S/c1-9(13(10,11)12)4-2-3-5(6,7)8/h2-4H2,1H3,(H,10,11,12).
What are the key properties of methyl(4,4,4-trifluorobutyl)sulfamic acid?
methyl(4,4,4-trifluorobutyl)sulfamic acid has a molecular weight of 221.20 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(4,4,4-trifluorobutyl)sulfamic acid is sourced from PubChem (CID 147797388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).