1,1,1,3,3,3-hexafluoro-2-hydroxypropane-2-sulfonate

C3HF6O4S- — CID 23533129

IUPAC1,1,1,3,3,3-hexafluoro-2-hydroxypropane-2-sulfonate
SMILESO=S(=O)([O-])C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C3H2F6O4S/c4-2(5,6)1(10,3(7,8)9)14(11,12)13/h10H,(H,11,12,13)/p-1
InChIKeyXGZCFWHFROMKNP-UHFFFAOYSA-M
MW247.09 g/mol
LogP0.34
Rot. Bonds1

About 1,1,1,3,3,3-hexafluoro-2-hydroxypropane-2-sulfonate

1,1,1,3,3,3-hexafluoro-2-hydroxypropane-2-sulfonate (PubChem CID 23533129) has the molecular formula C3HF6O4S- and a molecular weight of 247.09 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-hydroxypropane-2-sulfonate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-hydroxypropane-2-sulfonate
PubChem CID23533129
Molecular FormulaC3HF6O4S-
Molecular Weight247.09 g/mol
Exact Mass246.95
IUPAC Name1,1,1,3,3,3-hexafluoro-2-hydroxypropane-2-sulfonate
SMILESO=S(=O)([O-])C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C3H2F6O4S/c4-2(5,6)1(10,3(7,8)9)14(11,12)13/h10H,(H,11,12,13)/p-1
InChIKeyXGZCFWHFROMKNP-UHFFFAOYSA-M
XLogP0.34
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hexafluoro-2-hydroxypropane-2-sulfonate?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-hydroxypropane-2-sulfonate (CID 23533129) is 1,1,1,3,3,3-hexafluoro-2-hydroxypropane-2-sulfonate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-hydroxypropane-2-sulfonate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-hydroxypropane-2-sulfonate is O=S(=O)([O-])C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-hydroxypropane-2-sulfonate?
The InChIKey is XGZCFWHFROMKNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H2F6O4S/c4-2(5,6)1(10,3(7,8)9)14(11,12)13/h10H,(H,11,12,13)/p-1.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-hydroxypropane-2-sulfonate?
1,1,1,3,3,3-hexafluoro-2-hydroxypropane-2-sulfonate has a molecular weight of 247.09 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-hydroxypropane-2-sulfonate is sourced from PubChem (CID 23533129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).