4-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]butane-2-sulfonate

C9H21FN2O5S2 — CID 140799660

IUPAC4-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]butane-2-sulfonate
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
InChIKeyWLFJKSBAOMAHFQ-UHFFFAOYSA-N
MW320.41 g/mol
LogP-0.42
Rot. Bonds9

About 4-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]butane-2-sulfonate

4-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]butane-2-sulfonate (PubChem CID 140799660) has the molecular formula C9H21FN2O5S2 and a molecular weight of 320.41 g/mol. Its IUPAC name is 4-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]butane-2-sulfonate.

Molecular Properties

Compound Name4-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]butane-2-sulfonate
PubChem CID140799660
Molecular FormulaC9H21FN2O5S2
Molecular Weight320.41 g/mol
Exact Mass320.09
IUPAC Name4-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]butane-2-sulfonate
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
InChIKeyWLFJKSBAOMAHFQ-UHFFFAOYSA-N
XLogP-0.42
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 5-0.42
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

3-(Fluorosulfonylamino)propyl-dimethyl-(3-sulfobutyl)azanium
CID 130266445
3-(Fluorosulfonylamino)propyl-dimethyl-(3-sulfopropyl)azanium
CID 130266609
3-[3-(Fluorosulfonylamino)propyl-dimethylazaniumyl]propane-1-sulfonate
CID 140799673
N-[3-(dimethylamino)propyl]propane-1-sulfonamide
CID 60641853
N,N,N',N'-tetramethyl-1,3-propandiyldiammonium-bis(propanesulfonate)
CID 129837566
N,N-Dimethyl-N-(3-sulfonatopropyl)-3-[[(perfluorobutyl)sulfonyl]amino]propanaminium
CID 165364379
3-(Dimethyl{3-[(pentafluoroethanesulfonyl)amino]propyl}azaniumyl)propane-1-sulfonate
CID 165364575
N-sulfopropyldimethylammonio propylperfluoropentanesulfonamide
CID 171042128
N-sulfopropyldimethylammonio propylperfluoropropanesulfonamide
CID 171042129
N-[3-[4-(3-aminopropylamino)butylamino]propyl]ethanesulfonamide
CID 9922170
N-[3-(dimethylamino)propyl]butane-1-sulfonamide
CID 19681724
3-[Ethyl(methyl)azaniumyl]propane-1-sulfonate;3-(trimethylazaniumyl)propane-1-sulfonate
CID 54209441

Frequently Asked Questions

What is the IUPAC name of 4-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]butane-2-sulfonate?
The IUPAC name of 4-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]butane-2-sulfonate (CID 140799660) is 4-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]butane-2-sulfonate.
What is the SMILES notation for 4-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]butane-2-sulfonate?
The canonical SMILES for 4-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]butane-2-sulfonate is CC(CC[N+](C)(C)CCCNS(=O)(=O)F)S(=O)(=O)[O-].
What is the InChIKey of 4-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]butane-2-sulfonate?
The InChIKey is WLFJKSBAOMAHFQ-UHFFFAOYSA-N. 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.
What are the key properties of 4-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]butane-2-sulfonate?
4-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]butane-2-sulfonate has a molecular weight of 320.41 g/mol, XLogP of -0.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(fluorosulfonylamino)propyl-dimethylazaniumyl]butane-2-sulfonate is sourced from PubChem (CID 140799660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).