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

C9H18F2NO3S+ — CID 166871610

IUPAC2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid
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/p+1
InChIKeyAIJGCIIODUDFDM-UHFFFAOYSA-O
MW258.31 g/mol
LogP1.14
Rot. Bonds4

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

2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid (PubChem CID 166871610) has the molecular formula C9H18F2NO3S+ and a molecular weight of 258.31 g/mol. Its IUPAC name is 2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid
PubChem CID166871610
Molecular FormulaC9H18F2NO3S+
Molecular Weight258.31 g/mol
Exact Mass258.10
IUPAC Name2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid
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/p+1
InChIKeyAIJGCIIODUDFDM-UHFFFAOYSA-O
XLogP1.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-sulfonic acid?
The IUPAC name of 2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid (CID 166871610) is 2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid 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-sulfonic acid?
The InChIKey is AIJGCIIODUDFDM-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid?
2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid has a molecular weight of 258.31 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 166871610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).