2-methyl-2-(2-methylbutanimidoyloxy)propane-1-sulfonic acid

C9H19NO4S — CID 59518610

IUPAC2-methyl-2-(2-methylbutanimidoyloxy)propane-1-sulfonic acid
SMILES[H]/N=C(/OC(C)(C)CS(=O)(=O)O)C(C)CC
InChIInChI=1S/C9H19NO4S/c1-5-7(2)8(10)14-9(3,4)6-15(11,12)13/h7,10H,5-6H2,1-4H3,(H,11,12,13)/b10-8+
InChIKeyRDGJUARMGPCNQR-CSKARUKUSA-N
MW237.32 g/mol
LogP1.69
Rot. Bonds5

About 2-methyl-2-(2-methylbutanimidoyloxy)propane-1-sulfonic acid

2-methyl-2-(2-methylbutanimidoyloxy)propane-1-sulfonic acid (PubChem CID 59518610) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-methyl-2-(2-methylbutanimidoyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-methyl-2-(2-methylbutanimidoyloxy)propane-1-sulfonic acid
PubChem CID59518610
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name2-methyl-2-(2-methylbutanimidoyloxy)propane-1-sulfonic acid
SMILES[H]/N=C(/OC(C)(C)CS(=O)(=O)O)C(C)CC
InChIInChI=1S/C9H19NO4S/c1-5-7(2)8(10)14-9(3,4)6-15(11,12)13/h7,10H,5-6H2,1-4H3,(H,11,12,13)/b10-8+
InChIKeyRDGJUARMGPCNQR-CSKARUKUSA-N
XLogP1.69
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-methyl-2-(2-methylbutanimidoyloxy)propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-methylbutanimidoyloxy)propane-1-sulfonic acid?
The IUPAC name of 2-methyl-2-(2-methylbutanimidoyloxy)propane-1-sulfonic acid (CID 59518610) is 2-methyl-2-(2-methylbutanimidoyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 2-methyl-2-(2-methylbutanimidoyloxy)propane-1-sulfonic acid?
The canonical SMILES for 2-methyl-2-(2-methylbutanimidoyloxy)propane-1-sulfonic acid is [H]/N=C(/OC(C)(C)CS(=O)(=O)O)C(C)CC.
What is the InChIKey of 2-methyl-2-(2-methylbutanimidoyloxy)propane-1-sulfonic acid?
The InChIKey is RDGJUARMGPCNQR-CSKARUKUSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-5-7(2)8(10)14-9(3,4)6-15(11,12)13/h7,10H,5-6H2,1-4H3,(H,11,12,13)/b10-8+.
What are the key properties of 2-methyl-2-(2-methylbutanimidoyloxy)propane-1-sulfonic acid?
2-methyl-2-(2-methylbutanimidoyloxy)propane-1-sulfonic acid has a molecular weight of 237.32 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methylbutanimidoyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 59518610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).