3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate

C8H19FN2O5S2 — CID 140799673

IUPAC3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCNS(=O)(=O)F)CCCS(=O)(=O)[O-]
InChIInChI=1S/C8H19FN2O5S2/c1-11(2,7-4-8-17(12,13)14)6-3-5-10-18(9,15)16/h10H,3-8H2,1-2H3
InChIKeyOSXSQBLJARFYDM-UHFFFAOYSA-N
MW306.38 g/mol
LogP-0.81
Rot. Bonds9

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

3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 140799673) has the molecular formula C8H19FN2O5S2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate
PubChem CID140799673
Molecular FormulaC8H19FN2O5S2
Molecular Weight306.38 g/mol
Exact Mass306.07
IUPAC Name3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCNS(=O)(=O)F)CCCS(=O)(=O)[O-]
InChIInChI=1S/C8H19FN2O5S2/c1-11(2,7-4-8-17(12,13)14)6-3-5-10-18(9,15)16/h10H,3-8H2,1-2H3
InChIKeyOSXSQBLJARFYDM-UHFFFAOYSA-N
XLogP-0.81
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 5-0.81
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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Related Compounds

N,N-Dimethyl-N-(3-sulfopropyl)-3-[[(perfluorobutyl)sulfonyl]amino]-1-propanaminium
CID 139596419
N,N-Dimethyl-N-(3-sulfopropyl)-3-[[(perfluoropropyl)sulfonyl]amino]-1-propanaminium
CID 139598028
3-(Fluorosulfonylamino)propyl-dimethyl-(3-sulfobutyl)azanium
CID 130266445
3-(Fluorosulfonylamino)propyl-dimethyl-(3-sulfopropyl)azanium
CID 130266609
4-[3-(Fluorosulfonylamino)propyl-dimethylazaniumyl]butane-2-sulfonate
CID 140799660
N-[3-(dimethylamino)propyl]propane-1-sulfonamide
CID 60641853
N,N,N',N'-tetramethyl-1,3-propandiyldiammonium-bis(propanesulfonate)
CID 129837566
N-[3-[N-(3-sulfopropyl)dimethylammonium]propyl]perfluoro-1-hexanesulfonamide
CID 15936192
N-(3-aminopropyl)-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide
CID 83068087
N-(3-aminopropyl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide
CID 83068088
N-[3-(dimethylamino)propyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 162603082
Perfluoroethane sulfonamido betaine propyl sulfonate
CID 163324427

Frequently Asked Questions

What is the IUPAC name of 3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate (CID 140799673) is 3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate is C[N+](C)(CCCNS(=O)(=O)F)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is OSXSQBLJARFYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19FN2O5S2/c1-11(2,7-4-8-17(12,13)14)6-3-5-10-18(9,15)16/h10H,3-8H2,1-2H3.
What are the key properties of 3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate?
3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 306.38 g/mol, XLogP of -0.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 140799673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).