butane-1-sulfonate;dimethylazanium

C6H17NO3S — CID 122481043

IUPACbutane-1-sulfonate;dimethylazanium
SMILESCCCCS(=O)(=O)[O-].C[NH2+]C
InChIInChI=1S/C4H10O3S.C2H7N/c1-2-3-4-8(5,6)7;1-3-2/h2-4H2,1H3,(H,5,6,7);3H,1-2H3
InChIKeyQVRLCJDNOGNBMA-UHFFFAOYSA-N
MW183.27 g/mol
LogP-0.86
Rot. Bonds3

About butane-1-sulfonate;dimethylazanium

butane-1-sulfonate;dimethylazanium (PubChem CID 122481043) has the molecular formula C6H17NO3S and a molecular weight of 183.27 g/mol. Its IUPAC name is butane-1-sulfonate;dimethylazanium.

Molecular Properties

Compound Namebutane-1-sulfonate;dimethylazanium
PubChem CID122481043
Molecular FormulaC6H17NO3S
Molecular Weight183.27 g/mol
Exact Mass183.09
IUPAC Namebutane-1-sulfonate;dimethylazanium
SMILESCCCCS(=O)(=O)[O-].C[NH2+]C
InChIInChI=1S/C4H10O3S.C2H7N/c1-2-3-4-8(5,6)7;1-3-2/h2-4H2,1H3,(H,5,6,7);3H,1-2H3
InChIKeyQVRLCJDNOGNBMA-UHFFFAOYSA-N
XLogP-0.86
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.27
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonate;dimethylazanium?
The IUPAC name of butane-1-sulfonate;dimethylazanium (CID 122481043) is butane-1-sulfonate;dimethylazanium.
What is the SMILES notation for butane-1-sulfonate;dimethylazanium?
The canonical SMILES for butane-1-sulfonate;dimethylazanium is CCCCS(=O)(=O)[O-].C[NH2+]C.
What is the InChIKey of butane-1-sulfonate;dimethylazanium?
The InChIKey is QVRLCJDNOGNBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3S.C2H7N/c1-2-3-4-8(5,6)7;1-3-2/h2-4H2,1H3,(H,5,6,7);3H,1-2H3.
What are the key properties of butane-1-sulfonate;dimethylazanium?
butane-1-sulfonate;dimethylazanium has a molecular weight of 183.27 g/mol, XLogP of -0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonate;dimethylazanium is sourced from PubChem (CID 122481043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).