3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate

C8H19FN2O6S2 — CID 140799727

IUPAC3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate
SMILESC[N+](C)(CCCNS(=O)(=O)F)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C8H19FN2O6S2/c1-11(2,5-3-4-10-19(9,16)17)6-8(12)7-18(13,14)15/h8,10,12H,3-7H2,1-2H3
InChIKeyVPMXHOBUPZSAAS-UHFFFAOYSA-N
MW322.38 g/mol
LogP-1.84
Rot. Bonds9

About 3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate

3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate (PubChem CID 140799727) has the molecular formula C8H19FN2O6S2 and a molecular weight of 322.38 g/mol. Its IUPAC name is 3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate
PubChem CID140799727
Molecular FormulaC8H19FN2O6S2
Molecular Weight322.38 g/mol
Exact Mass322.07
IUPAC Name3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate
SMILESC[N+](C)(CCCNS(=O)(=O)F)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C8H19FN2O6S2/c1-11(2,5-3-4-10-19(9,16)17)6-8(12)7-18(13,14)15/h8,10,12H,3-7H2,1-2H3
InChIKeyVPMXHOBUPZSAAS-UHFFFAOYSA-N
XLogP-1.84
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-1.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate?
The IUPAC name of 3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate (CID 140799727) is 3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate?
The canonical SMILES for 3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate is C[N+](C)(CCCNS(=O)(=O)F)CC(O)CS(=O)(=O)[O-].
What is the InChIKey of 3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate?
The InChIKey is VPMXHOBUPZSAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19FN2O6S2/c1-11(2,5-3-4-10-19(9,16)17)6-8(12)7-18(13,14)15/h8,10,12H,3-7H2,1-2H3.
What are the key properties of 3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate?
3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate has a molecular weight of 322.38 g/mol, XLogP of -1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 140799727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).