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

C3HClF6O3S — CID 139596360

IUPAC1-chloro-1,2,2,3,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(Cl)C(F)(F)C(F)(F)F
InChIInChI=1S/C3HClF6O3S/c4-2(7,14(11,12)13)1(5,6)3(8,9)10/h(H,11,12,13)
InChIKeyOBBBWCLLTYQFFZ-UHFFFAOYSA-N
MW266.55 g/mol
LogP1.93
Rot. Bonds2

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

1-chloro-1,2,2,3,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 139596360) has the molecular formula C3HClF6O3S and a molecular weight of 266.55 g/mol. Its IUPAC name is 1-chloro-1,2,2,3,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name1-chloro-1,2,2,3,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID139596360
Molecular FormulaC3HClF6O3S
Molecular Weight266.55 g/mol
Exact Mass265.92
IUPAC Name1-chloro-1,2,2,3,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(Cl)C(F)(F)C(F)(F)F
InChIInChI=1S/C3HClF6O3S/c4-2(7,14(11,12)13)1(5,6)3(8,9)10/h(H,11,12,13)
InChIKeyOBBBWCLLTYQFFZ-UHFFFAOYSA-N
XLogP1.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.55
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,2,2,3,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 1-chloro-1,2,2,3,3,3-hexafluoropropane-1-sulfonic acid (CID 139596360) is 1-chloro-1,2,2,3,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 1-chloro-1,2,2,3,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 1-chloro-1,2,2,3,3,3-hexafluoropropane-1-sulfonic acid is O=S(=O)(O)C(F)(Cl)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-chloro-1,2,2,3,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is OBBBWCLLTYQFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HClF6O3S/c4-2(7,14(11,12)13)1(5,6)3(8,9)10/h(H,11,12,13).
What are the key properties of 1-chloro-1,2,2,3,3,3-hexafluoropropane-1-sulfonic acid?
1-chloro-1,2,2,3,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 266.55 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,2,2,3,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 139596360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).