2-(butylazaniumyl)ethanesulfonate

C6H15NO3S — CID 2255982

IUPAC2-(butylazaniumyl)ethanesulfonate
SMILESCCCC[NH2+]CCS(=O)(=O)[O-]
InChIInChI=1S/C6H15NO3S/c1-2-3-4-7-5-6-11(8,9)10/h7H,2-6H2,1H3,(H,8,9,10)
InChIKeyIPRSYPLQDZLFFB-UHFFFAOYSA-N
MW181.26 g/mol
LogP-1.10
Rot. Bonds6

About 2-(butylazaniumyl)ethanesulfonate

2-(butylazaniumyl)ethanesulfonate (PubChem CID 2255982) has the molecular formula C6H15NO3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 2-(butylazaniumyl)ethanesulfonate.

Molecular Properties

Compound Name2-(butylazaniumyl)ethanesulfonate
PubChem CID2255982
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Name2-(butylazaniumyl)ethanesulfonate
SMILESCCCC[NH2+]CCS(=O)(=O)[O-]
InChIInChI=1S/C6H15NO3S/c1-2-3-4-7-5-6-11(8,9)10/h7H,2-6H2,1H3,(H,8,9,10)
InChIKeyIPRSYPLQDZLFFB-UHFFFAOYSA-N
XLogP-1.10
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 5-1.10
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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Frequently Asked Questions

What is the IUPAC name of 2-(butylazaniumyl)ethanesulfonate?
The IUPAC name of 2-(butylazaniumyl)ethanesulfonate (CID 2255982) is 2-(butylazaniumyl)ethanesulfonate.
What is the SMILES notation for 2-(butylazaniumyl)ethanesulfonate?
The canonical SMILES for 2-(butylazaniumyl)ethanesulfonate is CCCC[NH2+]CCS(=O)(=O)[O-].
What is the InChIKey of 2-(butylazaniumyl)ethanesulfonate?
The InChIKey is IPRSYPLQDZLFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S/c1-2-3-4-7-5-6-11(8,9)10/h7H,2-6H2,1H3,(H,8,9,10).
What are the key properties of 2-(butylazaniumyl)ethanesulfonate?
2-(butylazaniumyl)ethanesulfonate has a molecular weight of 181.26 g/mol, XLogP of -1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylazaniumyl)ethanesulfonate is sourced from PubChem (CID 2255982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).