1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid

C3H2F6O3S — CID 14637647

IUPAC1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
SMILESO=S(=O)(O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C3H2F6O3S/c4-2(5,6)1(3(7,8)9)13(10,11)12/h1H,(H,10,11,12)
InChIKeyDTYOKEVCAHPKDW-UHFFFAOYSA-N
MW232.10 g/mol
LogP1.37
Rot. Bonds1

About 1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid

1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid (PubChem CID 14637647) has the molecular formula C3H2F6O3S and a molecular weight of 232.10 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
PubChem CID14637647
Molecular FormulaC3H2F6O3S
Molecular Weight232.10 g/mol
Exact Mass231.96
IUPAC Name1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid
SMILESO=S(=O)(O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C3H2F6O3S/c4-2(5,6)1(3(7,8)9)13(10,11)12/h1H,(H,10,11,12)
InChIKeyDTYOKEVCAHPKDW-UHFFFAOYSA-N
XLogP1.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.10
LogP ≤ 51.37
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 1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid (CID 14637647) is 1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid is O=S(=O)(O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
The InChIKey is DTYOKEVCAHPKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F6O3S/c4-2(5,6)1(3(7,8)9)13(10,11)12/h1H,(H,10,11,12).
What are the key properties of 1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid?
1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid has a molecular weight of 232.10 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropane-2-sulfonic acid is sourced from PubChem (CID 14637647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).