1-azaniumylbutane-1-sulfonate

C4H11NO3S — CID 88768348

IUPAC1-azaniumylbutane-1-sulfonate
SMILESCCCC([NH3+])S(=O)(=O)[O-]
InChIInChI=1S/C4H11NO3S/c1-2-3-4(5)9(6,7)8/h4H,2-3,5H2,1H3,(H,6,7,8)
InChIKeyXSHPANSJCYJKLE-UHFFFAOYSA-N
MW153.20 g/mol
LogP-1.10
Rot. Bonds3

About 1-azaniumylbutane-1-sulfonate

1-azaniumylbutane-1-sulfonate (PubChem CID 88768348) has the molecular formula C4H11NO3S and a molecular weight of 153.20 g/mol. Its IUPAC name is 1-azaniumylbutane-1-sulfonate.

Molecular Properties

Compound Name1-azaniumylbutane-1-sulfonate
PubChem CID88768348
Molecular FormulaC4H11NO3S
Molecular Weight153.20 g/mol
Exact Mass153.05
IUPAC Name1-azaniumylbutane-1-sulfonate
SMILESCCCC([NH3+])S(=O)(=O)[O-]
InChIInChI=1S/C4H11NO3S/c1-2-3-4(5)9(6,7)8/h4H,2-3,5H2,1H3,(H,6,7,8)
InChIKeyXSHPANSJCYJKLE-UHFFFAOYSA-N
XLogP-1.10
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-azaniumylbutane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Azaniumylpropane-1-sulfonate
CID 6991996
3-(Methylsulfonyl)propan-1-amine
CID 21949286
3-(Methanesulfonylsulfanyl)propan-1-amine
CID 2735412
3-Aminopropane-1-sulfonate
CID 3578030
4-amino-N-methylbutane-1-sulfonamide
CID 61456555
Methylsulfonylbutylamine
CID 191144
1-Amino-2-methylpropane-1-sulfonic acid
CID 315323
2-Methanesulfonylpropan-1-amine
CID 54446112
Isothiazolidine, 5-methyl-, 1,1-dioxide
CID 85960151
1-Amino-1-butanesulfonic acid
CID 344577
4-Aminobutanesulfonic acid
CID 3014806
N-ethylethane-1-sulfonamide
CID 3302035

Frequently Asked Questions

What is the IUPAC name of 1-azaniumylbutane-1-sulfonate?
The IUPAC name of 1-azaniumylbutane-1-sulfonate (CID 88768348) is 1-azaniumylbutane-1-sulfonate.
What is the SMILES notation for 1-azaniumylbutane-1-sulfonate?
The canonical SMILES for 1-azaniumylbutane-1-sulfonate is CCCC([NH3+])S(=O)(=O)[O-].
What is the InChIKey of 1-azaniumylbutane-1-sulfonate?
The InChIKey is XSHPANSJCYJKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3S/c1-2-3-4(5)9(6,7)8/h4H,2-3,5H2,1H3,(H,6,7,8).
What are the key properties of 1-azaniumylbutane-1-sulfonate?
1-azaniumylbutane-1-sulfonate has a molecular weight of 153.20 g/mol, XLogP of -1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azaniumylbutane-1-sulfonate is sourced from PubChem (CID 88768348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).