1,1,2-trifluoro-2-methylpropane-1-sulfonic acid

C4H7F3O3S — CID 87672027

IUPAC1,1,2-trifluoro-2-methylpropane-1-sulfonic acid
SMILESCC(C)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C4H7F3O3S/c1-3(2,5)4(6,7)11(8,9)10/h1-2H3,(H,8,9,10)
InChIKeyHXPUDIPNQGJOCY-UHFFFAOYSA-N
MW192.16 g/mol
LogP1.22
Rot. Bonds2

About 1,1,2-trifluoro-2-methylpropane-1-sulfonic acid

1,1,2-trifluoro-2-methylpropane-1-sulfonic acid (PubChem CID 87672027) has the molecular formula C4H7F3O3S and a molecular weight of 192.16 g/mol. Its IUPAC name is 1,1,2-trifluoro-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2-trifluoro-2-methylpropane-1-sulfonic acid
PubChem CID87672027
Molecular FormulaC4H7F3O3S
Molecular Weight192.16 g/mol
Exact Mass192.01
IUPAC Name1,1,2-trifluoro-2-methylpropane-1-sulfonic acid
SMILESCC(C)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C4H7F3O3S/c1-3(2,5)4(6,7)11(8,9)10/h1-2H3,(H,8,9,10)
InChIKeyHXPUDIPNQGJOCY-UHFFFAOYSA-N
XLogP1.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.16
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,2-trifluoro-2-methylpropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-Difluoroethanesulfonic acid
CID 21946969
1,1,2,2,3,3,4,4,5-Nonafluorohexane-1-sulfonic acid
CID 122480878
Trifluoromethyl 2-methylpropane-2-sulfonate
CID 14681965
1,1,2-Trifluorobutane-1-sulfonic acid
CID 17817337
4,4,4-Trifluorobutane-1-sulfonic acid
CID 18696191
1,1,2,2-Tetrafluorobutane-1-sulfonic acid
CID 20734474
1,1-Difluoropropane-1-sulfonic acid
CID 21946927
1,1,2,2-Tetrafluoropropane-1-sulfonic acid
CID 21946946
1,1,1-Trifluoro-2-(trifluoromethyl)butane-2-sulfonic acid
CID 21946948
1,1,1,3,3,3-Hexafluoro-2-methylpropane-2-sulfonic acid
CID 21946958
1,1,1-Trifluorobutane-2-sulfonic acid
CID 21946963
1,1-Difluorobutane-1-sulfonic acid
CID 21946970

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-2-methylpropane-1-sulfonic acid?
The IUPAC name of 1,1,2-trifluoro-2-methylpropane-1-sulfonic acid (CID 87672027) is 1,1,2-trifluoro-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2-trifluoro-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 1,1,2-trifluoro-2-methylpropane-1-sulfonic acid is CC(C)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2-trifluoro-2-methylpropane-1-sulfonic acid?
The InChIKey is HXPUDIPNQGJOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O3S/c1-3(2,5)4(6,7)11(8,9)10/h1-2H3,(H,8,9,10).
What are the key properties of 1,1,2-trifluoro-2-methylpropane-1-sulfonic acid?
1,1,2-trifluoro-2-methylpropane-1-sulfonic acid has a molecular weight of 192.16 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 87672027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).