3-(fluorosulfonylamino)propyl-dimethyl-(3-sulfobutyl)azanium

C9H22FN2O5S2+ — CID 130266445

IUPAC3-(fluorosulfonylamino)propyl-dimethyl-(3-sulfobutyl)azanium
SMILESCC(CC[N+](C)(C)CCCNS(=O)(=O)F)S(=O)(=O)O
InChIInChI=1S/C9H21FN2O5S2/c1-9(18(13,14)15)5-8-12(2,3)7-4-6-11-19(10,16)17/h9,11H,4-8H2,1-3H3/p+1
InChIKeyWLFJKSBAOMAHFQ-UHFFFAOYSA-O
MW321.42 g/mol
LogP-0.08
Rot. Bonds9

About 3-(fluorosulfonylamino)propyl-dimethyl-(3-sulfobutyl)azanium

3-(fluorosulfonylamino)propyl-dimethyl-(3-sulfobutyl)azanium (PubChem CID 130266445) has the molecular formula C9H22FN2O5S2+ and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-(fluorosulfonylamino)propyl-dimethyl-(3-sulfobutyl)azanium.

Molecular Properties

Compound Name3-(fluorosulfonylamino)propyl-dimethyl-(3-sulfobutyl)azanium
PubChem CID130266445
Molecular FormulaC9H22FN2O5S2+
Molecular Weight321.42 g/mol
Exact Mass321.09
IUPAC Name3-(fluorosulfonylamino)propyl-dimethyl-(3-sulfobutyl)azanium
SMILESCC(CC[N+](C)(C)CCCNS(=O)(=O)F)S(=O)(=O)O
InChIInChI=1S/C9H21FN2O5S2/c1-9(18(13,14)15)5-8-12(2,3)7-4-6-11-19(10,16)17/h9,11H,4-8H2,1-3H3/p+1
InChIKeyWLFJKSBAOMAHFQ-UHFFFAOYSA-O
XLogP-0.08
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-dimethyl-(3-sulfobutyl)azanium?
The IUPAC name of 3-(fluorosulfonylamino)propyl-dimethyl-(3-sulfobutyl)azanium (CID 130266445) is 3-(fluorosulfonylamino)propyl-dimethyl-(3-sulfobutyl)azanium.
What is the SMILES notation for 3-(fluorosulfonylamino)propyl-dimethyl-(3-sulfobutyl)azanium?
The canonical SMILES for 3-(fluorosulfonylamino)propyl-dimethyl-(3-sulfobutyl)azanium is CC(CC[N+](C)(C)CCCNS(=O)(=O)F)S(=O)(=O)O.
What is the InChIKey of 3-(fluorosulfonylamino)propyl-dimethyl-(3-sulfobutyl)azanium?
The InChIKey is WLFJKSBAOMAHFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H21FN2O5S2/c1-9(18(13,14)15)5-8-12(2,3)7-4-6-11-19(10,16)17/h9,11H,4-8H2,1-3H3/p+1.
What are the key properties of 3-(fluorosulfonylamino)propyl-dimethyl-(3-sulfobutyl)azanium?
3-(fluorosulfonylamino)propyl-dimethyl-(3-sulfobutyl)azanium has a molecular weight of 321.42 g/mol, XLogP of -0.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluorosulfonylamino)propyl-dimethyl-(3-sulfobutyl)azanium is sourced from PubChem (CID 130266445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).