2-(difluoromethyl)-3,3,3-trifluoropropane-1-sulfonic acid

C4H5F5O3S — CID 176887685

IUPAC2-(difluoromethyl)-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(C(F)F)C(F)(F)F
InChIInChI=1S/C4H5F5O3S/c5-3(6)2(4(7,8)9)1-13(10,11)12/h2-3H,1H2,(H,10,11,12)
InChIKeyQWKYYQMLZXQDED-UHFFFAOYSA-N
MW228.14 g/mol
LogP1.32
Rot. Bonds3

About 2-(difluoromethyl)-3,3,3-trifluoropropane-1-sulfonic acid

2-(difluoromethyl)-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 176887685) has the molecular formula C4H5F5O3S and a molecular weight of 228.14 g/mol. Its IUPAC name is 2-(difluoromethyl)-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID176887685
Molecular FormulaC4H5F5O3S
Molecular Weight228.14 g/mol
Exact Mass227.99
IUPAC Name2-(difluoromethyl)-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(C(F)F)C(F)(F)F
InChIInChI=1S/C4H5F5O3S/c5-3(6)2(4(7,8)9)1-13(10,11)12/h2-3H,1H2,(H,10,11,12)
InChIKeyQWKYYQMLZXQDED-UHFFFAOYSA-N
XLogP1.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 51.32
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 2-(difluoromethyl)-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-(difluoromethyl)-3,3,3-trifluoropropane-1-sulfonic acid (CID 176887685) is 2-(difluoromethyl)-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(difluoromethyl)-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(difluoromethyl)-3,3,3-trifluoropropane-1-sulfonic acid is O=S(=O)(O)CC(C(F)F)C(F)(F)F.
What is the InChIKey of 2-(difluoromethyl)-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is QWKYYQMLZXQDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F5O3S/c5-3(6)2(4(7,8)9)1-13(10,11)12/h2-3H,1H2,(H,10,11,12).
What are the key properties of 2-(difluoromethyl)-3,3,3-trifluoropropane-1-sulfonic acid?
2-(difluoromethyl)-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 228.14 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 176887685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).