5-(dimethylaminooxy)-5-oxopentane-1-sulfonic acid

C7H15NO5S — CID 174474422

IUPAC5-(dimethylaminooxy)-5-oxopentane-1-sulfonic acid
SMILESCN(C)OC(=O)CCCCS(=O)(=O)O
InChIInChI=1S/C7H15NO5S/c1-8(2)13-7(9)5-3-4-6-14(10,11)12/h3-6H2,1-2H3,(H,10,11,12)
InChIKeySBNODQLDVZSWCX-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.06
Rot. Bonds6

About 5-(dimethylaminooxy)-5-oxopentane-1-sulfonic acid

5-(dimethylaminooxy)-5-oxopentane-1-sulfonic acid (PubChem CID 174474422) has the molecular formula C7H15NO5S and a molecular weight of 225.27 g/mol. Its IUPAC name is 5-(dimethylaminooxy)-5-oxopentane-1-sulfonic acid.

Molecular Properties

Compound Name5-(dimethylaminooxy)-5-oxopentane-1-sulfonic acid
PubChem CID174474422
Molecular FormulaC7H15NO5S
Molecular Weight225.27 g/mol
Exact Mass225.07
IUPAC Name5-(dimethylaminooxy)-5-oxopentane-1-sulfonic acid
SMILESCN(C)OC(=O)CCCCS(=O)(=O)O
InChIInChI=1S/C7H15NO5S/c1-8(2)13-7(9)5-3-4-6-14(10,11)12/h3-6H2,1-2H3,(H,10,11,12)
InChIKeySBNODQLDVZSWCX-UHFFFAOYSA-N
XLogP0.06
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Dimethylamino propanoate;ethanesulfonic acid
CID 90220657
5-(Dimethylsulfamoyl)pentanoic acid
CID 28704891

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylaminooxy)-5-oxopentane-1-sulfonic acid?
The IUPAC name of 5-(dimethylaminooxy)-5-oxopentane-1-sulfonic acid (CID 174474422) is 5-(dimethylaminooxy)-5-oxopentane-1-sulfonic acid.
What is the SMILES notation for 5-(dimethylaminooxy)-5-oxopentane-1-sulfonic acid?
The canonical SMILES for 5-(dimethylaminooxy)-5-oxopentane-1-sulfonic acid is CN(C)OC(=O)CCCCS(=O)(=O)O.
What is the InChIKey of 5-(dimethylaminooxy)-5-oxopentane-1-sulfonic acid?
The InChIKey is SBNODQLDVZSWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO5S/c1-8(2)13-7(9)5-3-4-6-14(10,11)12/h3-6H2,1-2H3,(H,10,11,12).
What are the key properties of 5-(dimethylaminooxy)-5-oxopentane-1-sulfonic acid?
5-(dimethylaminooxy)-5-oxopentane-1-sulfonic acid has a molecular weight of 225.27 g/mol, XLogP of 0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylaminooxy)-5-oxopentane-1-sulfonic acid is sourced from PubChem (CID 174474422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).