2-methyl-3-oxo-2-sulfamoylhexanoic acid

C7H13NO5S — CID 155144187

IUPAC2-methyl-3-oxo-2-sulfamoylhexanoic acid
SMILESCCCC(=O)C(C)(C(=O)O)S(N)(=O)=O
InChIInChI=1S/C7H13NO5S/c1-3-4-5(9)7(2,6(10)11)14(8,12)13/h3-4H2,1-2H3,(H,10,11)(H2,8,12,13)
InChIKeyGYBKIUAFKSOTTO-UHFFFAOYSA-N
MW223.25 g/mol
LogP-0.51
Rot. Bonds5

About 2-methyl-3-oxo-2-sulfamoylhexanoic acid

2-methyl-3-oxo-2-sulfamoylhexanoic acid (PubChem CID 155144187) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-methyl-3-oxo-2-sulfamoylhexanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-2-sulfamoylhexanoic acid
PubChem CID155144187
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name2-methyl-3-oxo-2-sulfamoylhexanoic acid
SMILESCCCC(=O)C(C)(C(=O)O)S(N)(=O)=O
InChIInChI=1S/C7H13NO5S/c1-3-4-5(9)7(2,6(10)11)14(8,12)13/h3-4H2,1-2H3,(H,10,11)(H2,8,12,13)
InChIKeyGYBKIUAFKSOTTO-UHFFFAOYSA-N
XLogP-0.51
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-2-sulfamoylhexanoic acid?
The IUPAC name of 2-methyl-3-oxo-2-sulfamoylhexanoic acid (CID 155144187) is 2-methyl-3-oxo-2-sulfamoylhexanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-2-sulfamoylhexanoic acid?
The canonical SMILES for 2-methyl-3-oxo-2-sulfamoylhexanoic acid is CCCC(=O)C(C)(C(=O)O)S(N)(=O)=O.
What is the InChIKey of 2-methyl-3-oxo-2-sulfamoylhexanoic acid?
The InChIKey is GYBKIUAFKSOTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5S/c1-3-4-5(9)7(2,6(10)11)14(8,12)13/h3-4H2,1-2H3,(H,10,11)(H2,8,12,13).
What are the key properties of 2-methyl-3-oxo-2-sulfamoylhexanoic acid?
2-methyl-3-oxo-2-sulfamoylhexanoic acid has a molecular weight of 223.25 g/mol, XLogP of -0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-2-sulfamoylhexanoic acid is sourced from PubChem (CID 155144187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).