3,3,3-trifluoropropane-1-sulfonate

C3H4F3O3S- — CID 21470016

IUPAC3,3,3-trifluoropropane-1-sulfonate
SMILESO=S(=O)([O-])CCC(F)(F)F
InChIInChI=1S/C3H5F3O3S/c4-3(5,6)1-2-10(7,8)9/h1-2H2,(H,7,8,9)/p-1
InChIKeyXKPFLKWPESVZJF-UHFFFAOYSA-M
MW177.12 g/mol
LogP0.48
Rot. Bonds2

About 3,3,3-trifluoropropane-1-sulfonate

3,3,3-trifluoropropane-1-sulfonate (PubChem CID 21470016) has the molecular formula C3H4F3O3S- and a molecular weight of 177.12 g/mol. Its IUPAC name is 3,3,3-trifluoropropane-1-sulfonate.

Molecular Properties

Compound Name3,3,3-trifluoropropane-1-sulfonate
PubChem CID21470016
Molecular FormulaC3H4F3O3S-
Molecular Weight177.12 g/mol
Exact Mass176.98
IUPAC Name3,3,3-trifluoropropane-1-sulfonate
SMILESO=S(=O)([O-])CCC(F)(F)F
InChIInChI=1S/C3H5F3O3S/c4-3(5,6)1-2-10(7,8)9/h1-2H2,(H,7,8,9)/p-1
InChIKeyXKPFLKWPESVZJF-UHFFFAOYSA-M
XLogP0.48
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.12
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,3,3-trifluoropropane-1-sulfonate?
The IUPAC name of 3,3,3-trifluoropropane-1-sulfonate (CID 21470016) is 3,3,3-trifluoropropane-1-sulfonate.
What is the SMILES notation for 3,3,3-trifluoropropane-1-sulfonate?
The canonical SMILES for 3,3,3-trifluoropropane-1-sulfonate is O=S(=O)([O-])CCC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoropropane-1-sulfonate?
The InChIKey is XKPFLKWPESVZJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5F3O3S/c4-3(5,6)1-2-10(7,8)9/h1-2H2,(H,7,8,9)/p-1.
What are the key properties of 3,3,3-trifluoropropane-1-sulfonate?
3,3,3-trifluoropropane-1-sulfonate has a molecular weight of 177.12 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropane-1-sulfonate is sourced from PubChem (CID 21470016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).