3,3-difluoro-2-(fluoromethyl)propane-1-sulfonic acid

C4H7F3O3S — CID 90238925

IUPAC3,3-difluoro-2-(fluoromethyl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(CF)C(F)F
InChIInChI=1S/C4H7F3O3S/c5-1-3(4(6)7)2-11(8,9)10/h3-4H,1-2H2,(H,8,9,10)
InChIKeyDDRSABJCJGEYBK-UHFFFAOYSA-N
MW192.16 g/mol
LogP0.73
Rot. Bonds4

About 3,3-difluoro-2-(fluoromethyl)propane-1-sulfonic acid

3,3-difluoro-2-(fluoromethyl)propane-1-sulfonic acid (PubChem CID 90238925) has the molecular formula C4H7F3O3S and a molecular weight of 192.16 g/mol. Its IUPAC name is 3,3-difluoro-2-(fluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3-difluoro-2-(fluoromethyl)propane-1-sulfonic acid
PubChem CID90238925
Molecular FormulaC4H7F3O3S
Molecular Weight192.16 g/mol
Exact Mass192.01
IUPAC Name3,3-difluoro-2-(fluoromethyl)propane-1-sulfonic acid
SMILESO=S(=O)(O)CC(CF)C(F)F
InChIInChI=1S/C4H7F3O3S/c5-1-3(4(6)7)2-11(8,9)10/h3-4H,1-2H2,(H,8,9,10)
InChIKeyDDRSABJCJGEYBK-UHFFFAOYSA-N
XLogP0.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.16
LogP ≤ 50.73
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-difluoro-2-(fluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3-difluoro-2-(fluoromethyl)propane-1-sulfonic acid (CID 90238925) is 3,3-difluoro-2-(fluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3,3-difluoro-2-(fluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3-difluoro-2-(fluoromethyl)propane-1-sulfonic acid is O=S(=O)(O)CC(CF)C(F)F.
What is the InChIKey of 3,3-difluoro-2-(fluoromethyl)propane-1-sulfonic acid?
The InChIKey is DDRSABJCJGEYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O3S/c5-1-3(4(6)7)2-11(8,9)10/h3-4H,1-2H2,(H,8,9,10).
What are the key properties of 3,3-difluoro-2-(fluoromethyl)propane-1-sulfonic acid?
3,3-difluoro-2-(fluoromethyl)propane-1-sulfonic acid has a molecular weight of 192.16 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-(fluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 90238925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).