2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate

C9H17F2NO3S — CID 166871939

IUPAC2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate
SMILESC[N+]1(C(F)C(F)CS(=O)(=O)[O-])CCCCC1
InChIInChI=1S/C9H17F2NO3S/c1-12(5-3-2-4-6-12)9(11)8(10)7-16(13,14)15/h8-9H,2-7H2,1H3
InChIKeyAIJGCIIODUDFDM-UHFFFAOYSA-N
MW257.30 g/mol
LogP0.80
Rot. Bonds4

About 2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate

2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate (PubChem CID 166871939) has the molecular formula C9H17F2NO3S and a molecular weight of 257.30 g/mol. Its IUPAC name is 2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate
PubChem CID166871939
Molecular FormulaC9H17F2NO3S
Molecular Weight257.30 g/mol
Exact Mass257.09
IUPAC Name2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate
SMILESC[N+]1(C(F)C(F)CS(=O)(=O)[O-])CCCCC1
InChIInChI=1S/C9H17F2NO3S/c1-12(5-3-2-4-6-12)9(11)8(10)7-16(13,14)15/h8-9H,2-7H2,1H3
InChIKeyAIJGCIIODUDFDM-UHFFFAOYSA-N
XLogP0.80
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate?
The IUPAC name of 2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate (CID 166871939) is 2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate.
What is the SMILES notation for 2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate?
The canonical SMILES for 2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate is C[N+]1(C(F)C(F)CS(=O)(=O)[O-])CCCCC1.
What is the InChIKey of 2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate?
The InChIKey is AIJGCIIODUDFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO3S/c1-12(5-3-2-4-6-12)9(11)8(10)7-16(13,14)15/h8-9H,2-7H2,1H3.
What are the key properties of 2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate?
2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate has a molecular weight of 257.30 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate is sourced from PubChem (CID 166871939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).