[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]methanesulfonate

C6H15FN2O5S2 — CID 140799762

IUPAC[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]methanesulfonate
SMILESC[N+](C)(CCCNS(=O)(=O)F)CS(=O)(=O)[O-]
InChIInChI=1S/C6H15FN2O5S2/c1-9(2,6-15(10,11)12)5-3-4-8-16(7,13)14/h8H,3-6H2,1-2H3
InChIKeyCNWLHKITIVSFET-UHFFFAOYSA-N
MW278.33 g/mol
LogP-1.24
Rot. Bonds7

About [3-(fluorosulfonylamino)propyl-dimethylazaniumyl]methanesulfonate

[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]methanesulfonate (PubChem CID 140799762) has the molecular formula C6H15FN2O5S2 and a molecular weight of 278.33 g/mol. Its IUPAC name is [3-(fluorosulfonylamino)propyl-dimethylazaniumyl]methanesulfonate.

Molecular Properties

Compound Name[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]methanesulfonate
PubChem CID140799762
Molecular FormulaC6H15FN2O5S2
Molecular Weight278.33 g/mol
Exact Mass278.04
IUPAC Name[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]methanesulfonate
SMILESC[N+](C)(CCCNS(=O)(=O)F)CS(=O)(=O)[O-]
InChIInChI=1S/C6H15FN2O5S2/c1-9(2,6-15(10,11)12)5-3-4-8-16(7,13)14/h8H,3-6H2,1-2H3
InChIKeyCNWLHKITIVSFET-UHFFFAOYSA-N
XLogP-1.24
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(fluorosulfonylamino)propyl-dimethylazaniumyl]methanesulfonate?
The IUPAC name of [3-(fluorosulfonylamino)propyl-dimethylazaniumyl]methanesulfonate (CID 140799762) is [3-(fluorosulfonylamino)propyl-dimethylazaniumyl]methanesulfonate.
What is the SMILES notation for [3-(fluorosulfonylamino)propyl-dimethylazaniumyl]methanesulfonate?
The canonical SMILES for [3-(fluorosulfonylamino)propyl-dimethylazaniumyl]methanesulfonate is C[N+](C)(CCCNS(=O)(=O)F)CS(=O)(=O)[O-].
What is the InChIKey of [3-(fluorosulfonylamino)propyl-dimethylazaniumyl]methanesulfonate?
The InChIKey is CNWLHKITIVSFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15FN2O5S2/c1-9(2,6-15(10,11)12)5-3-4-8-16(7,13)14/h8H,3-6H2,1-2H3.
What are the key properties of [3-(fluorosulfonylamino)propyl-dimethylazaniumyl]methanesulfonate?
[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]methanesulfonate has a molecular weight of 278.33 g/mol, XLogP of -1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(fluorosulfonylamino)propyl-dimethylazaniumyl]methanesulfonate is sourced from PubChem (CID 140799762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).