3,3,3-trifluoro-2-methylpropane-1-sulfonic acid

C4H7F3O3S — CID 123878790

IUPAC3,3,3-trifluoro-2-methylpropane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C4H7F3O3S/c1-3(4(5,6)7)2-11(8,9)10/h3H,2H2,1H3,(H,8,9,10)
InChIKeyJWNASTQQGXZDKR-UHFFFAOYSA-N
MW192.16 g/mol
LogP1.07
Rot. Bonds2

About 3,3,3-trifluoro-2-methylpropane-1-sulfonic acid

3,3,3-trifluoro-2-methylpropane-1-sulfonic acid (PubChem CID 123878790) has the molecular formula C4H7F3O3S and a molecular weight of 192.16 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methylpropane-1-sulfonic acid
PubChem CID123878790
Molecular FormulaC4H7F3O3S
Molecular Weight192.16 g/mol
Exact Mass192.01
IUPAC Name3,3,3-trifluoro-2-methylpropane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C4H7F3O3S/c1-3(4(5,6)7)2-11(8,9)10/h3H,2H2,1H3,(H,8,9,10)
InChIKeyJWNASTQQGXZDKR-UHFFFAOYSA-N
XLogP1.07
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 ≤ 51.07
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 3,3,3-trifluoro-2-methylpropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-methylpropane-1-sulfonic acid (CID 123878790) is 3,3,3-trifluoro-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methylpropane-1-sulfonic acid is CC(CS(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methylpropane-1-sulfonic acid?
The InChIKey is JWNASTQQGXZDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O3S/c1-3(4(5,6)7)2-11(8,9)10/h3H,2H2,1H3,(H,8,9,10).
What are the key properties of 3,3,3-trifluoro-2-methylpropane-1-sulfonic acid?
3,3,3-trifluoro-2-methylpropane-1-sulfonic acid has a molecular weight of 192.16 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 123878790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).