azanium 3-hexylsulfonylpropanoate

C9H21NO4S — CID 15622856

IUPACazanium 3-hexylsulfonylpropanoate
SMILESCCCCCCS(=O)(=O)CCC(=O)[O-].[NH4+]
InChIInChI=1S/C9H18O4S.H3N/c1-2-3-4-5-7-14(12,13)8-6-9(10)11;/h2-8H2,1H3,(H,10,11);1H3
InChIKeyAKQPYCLFIMRBLR-UHFFFAOYSA-N
MW239.34 g/mol
LogP0.50
Rot. Bonds8

About azanium 3-hexylsulfonylpropanoate

azanium 3-hexylsulfonylpropanoate (PubChem CID 15622856) has the molecular formula C9H21NO4S and a molecular weight of 239.34 g/mol. Its IUPAC name is azanium 3-hexylsulfonylpropanoate.

Molecular Properties

Compound Nameazanium 3-hexylsulfonylpropanoate
PubChem CID15622856
Molecular FormulaC9H21NO4S
Molecular Weight239.34 g/mol
Exact Mass239.12
IUPAC Nameazanium 3-hexylsulfonylpropanoate
SMILESCCCCCCS(=O)(=O)CCC(=O)[O-].[NH4+]
InChIInChI=1S/C9H18O4S.H3N/c1-2-3-4-5-7-14(12,13)8-6-9(10)11;/h2-8H2,1H3,(H,10,11);1H3
InChIKeyAKQPYCLFIMRBLR-UHFFFAOYSA-N
XLogP0.50
TPSA110.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hexacosylsulfonylpropanoic acid
CID 174440164
1-octylsulfonylnonane
CID 19089492
3-dodecylsulfonylpropanoic acid;hydrochloride
CID 88774456
disodium;butanedioate;hexane-1-sulfonic acid
CID 174262776
diazanium bis(decanoate)
CID 141069575
octaazanium;octakis(decanoate)
CID 20849288
silver octanoate
CID 15250566
lithium octatriacontanoate
CID 139791501
lithium nonapentacontanoate
CID 139791529
tetrasilver;tetrakis(decanoate)
CID 173175314
6-octylsulfonylhexanoic acid
CID 101384245
5-nonylsulfonylpentanoic acid
CID 82182716

Frequently Asked Questions

What is the IUPAC name of azanium 3-hexylsulfonylpropanoate?
The IUPAC name of azanium 3-hexylsulfonylpropanoate (CID 15622856) is azanium 3-hexylsulfonylpropanoate.
What is the SMILES notation for azanium 3-hexylsulfonylpropanoate?
The canonical SMILES for azanium 3-hexylsulfonylpropanoate is CCCCCCS(=O)(=O)CCC(=O)[O-].[NH4+].
What is the InChIKey of azanium 3-hexylsulfonylpropanoate?
The InChIKey is AKQPYCLFIMRBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S.H3N/c1-2-3-4-5-7-14(12,13)8-6-9(10)11;/h2-8H2,1H3,(H,10,11);1H3.
What are the key properties of azanium 3-hexylsulfonylpropanoate?
azanium 3-hexylsulfonylpropanoate has a molecular weight of 239.34 g/mol, XLogP of 0.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-hexylsulfonylpropanoate is sourced from PubChem (CID 15622856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).