4-azaniumylbutane-1-sulfonate

C4H11NO3S — CID 88768349

IUPAC4-azaniumylbutane-1-sulfonate
SMILES[NH3+]CCCCS(=O)(=O)[O-]
InChIInChI=1S/C4H11NO3S/c5-3-1-2-4-9(6,7)8/h1-5H2,(H,6,7,8)
InChIKeyKNILZINKISHVIQ-UHFFFAOYSA-N
MW153.20 g/mol
LogP-1.45
Rot. Bonds4

About 4-azaniumylbutane-1-sulfonate

4-azaniumylbutane-1-sulfonate (PubChem CID 88768349) has the molecular formula C4H11NO3S and a molecular weight of 153.20 g/mol. Its IUPAC name is 4-azaniumylbutane-1-sulfonate.

Molecular Properties

Compound Name4-azaniumylbutane-1-sulfonate
PubChem CID88768349
Molecular FormulaC4H11NO3S
Molecular Weight153.20 g/mol
Exact Mass153.05
IUPAC Name4-azaniumylbutane-1-sulfonate
SMILES[NH3+]CCCCS(=O)(=O)[O-]
InChIInChI=1S/C4H11NO3S/c5-3-1-2-4-9(6,7)8/h1-5H2,(H,6,7,8)
InChIKeyKNILZINKISHVIQ-UHFFFAOYSA-N
XLogP-1.45
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 5-1.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Tramiprosate
CID 1646
2-Ammonioethanesulfonate
CID 4068592
Tramiprosate Sodium
CID 23663660
2-Aminoethanesulfonate
CID 5460761
3-Azaniumylpropane-1-sulfonate
CID 6991996
2-(2-Aminoethylsulfonylsulfanyl)ethanamine
CID 437876
1,4-Butanesultam
CID 303508
3-(Methanesulfonylsulfanyl)propan-1-amine
CID 2735412
5-Aminopentanesulfonic acid
CID 169850
1-Amino-1-butanesulfonic acid
CID 344577
3-Aminopropane-1-sulfonate
CID 3578030
4-amino-N-methylbutane-1-sulfonamide
CID 61456555

Frequently Asked Questions

What is the IUPAC name of 4-azaniumylbutane-1-sulfonate?
The IUPAC name of 4-azaniumylbutane-1-sulfonate (CID 88768349) is 4-azaniumylbutane-1-sulfonate.
What is the SMILES notation for 4-azaniumylbutane-1-sulfonate?
The canonical SMILES for 4-azaniumylbutane-1-sulfonate is [NH3+]CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-azaniumylbutane-1-sulfonate?
The InChIKey is KNILZINKISHVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3S/c5-3-1-2-4-9(6,7)8/h1-5H2,(H,6,7,8).
What are the key properties of 4-azaniumylbutane-1-sulfonate?
4-azaniumylbutane-1-sulfonate has a molecular weight of 153.20 g/mol, XLogP of -1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azaniumylbutane-1-sulfonate is sourced from PubChem (CID 88768349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).