1,1-difluoro-2-methylpropane-1-sulfonic acid

C4H8F2O3S — CID 87127841

IUPAC1,1-difluoro-2-methylpropane-1-sulfonic acid
SMILESCC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C4H8F2O3S/c1-3(2)4(5,6)10(7,8)9/h3H,1-2H3,(H,7,8,9)
InChIKeyVVTSRSRUKNJOBR-UHFFFAOYSA-N
MW174.17 g/mol
LogP1.12
Rot. Bonds2

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

1,1-difluoro-2-methylpropane-1-sulfonic acid (PubChem CID 87127841) has the molecular formula C4H8F2O3S and a molecular weight of 174.17 g/mol. Its IUPAC name is 1,1-difluoro-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-methylpropane-1-sulfonic acid
PubChem CID87127841
Molecular FormulaC4H8F2O3S
Molecular Weight174.17 g/mol
Exact Mass174.02
IUPAC Name1,1-difluoro-2-methylpropane-1-sulfonic acid
SMILESCC(C)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C4H8F2O3S/c1-3(2)4(5,6)10(7,8)9/h3H,1-2H3,(H,7,8,9)
InChIKeyVVTSRSRUKNJOBR-UHFFFAOYSA-N
XLogP1.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.17
LogP ≤ 51.12
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 1,1-difluoro-2-methylpropane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-methylpropane-1-sulfonic acid (CID 87127841) is 1,1-difluoro-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-methylpropane-1-sulfonic acid is CC(C)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-methylpropane-1-sulfonic acid?
The InChIKey is VVTSRSRUKNJOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F2O3S/c1-3(2)4(5,6)10(7,8)9/h3H,1-2H3,(H,7,8,9).
What are the key properties of 1,1-difluoro-2-methylpropane-1-sulfonic acid?
1,1-difluoro-2-methylpropane-1-sulfonic acid has a molecular weight of 174.17 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 87127841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).