4-[(Z)-(2-methylpropan-2-yl)oxyiminomethyl]benzene-1,3-disulfonic acid

C11H15NO7S2 — CID 166706711

IUPAC4-[(Z)-(2-methylpropan-2-yl)oxyiminomethyl]benzene-1,3-disulfonic acid
SMILESCC(C)(C)O/N=C\c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C11H15NO7S2/c1-11(2,3)19-12-7-8-4-5-9(20(13,14)15)6-10(8)21(16,17)18/h4-7H,1-3H3,(H,13,14,15)(H,16,17,18)/b12-7-
InChIKeyQEKOZJOLOYVGGP-GHXNOFRVSA-N
MW337.38 g/mol
LogP1.33
Rot. Bonds4

About 4-[(Z)-(2-methylpropan-2-yl)oxyiminomethyl]benzene-1,3-disulfonic acid

4-[(Z)-(2-methylpropan-2-yl)oxyiminomethyl]benzene-1,3-disulfonic acid (PubChem CID 166706711) has the molecular formula C11H15NO7S2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-[(Z)-(2-methylpropan-2-yl)oxyiminomethyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[(Z)-(2-methylpropan-2-yl)oxyiminomethyl]benzene-1,3-disulfonic acid
PubChem CID166706711
Molecular FormulaC11H15NO7S2
Molecular Weight337.38 g/mol
Exact Mass337.03
IUPAC Name4-[(Z)-(2-methylpropan-2-yl)oxyiminomethyl]benzene-1,3-disulfonic acid
SMILESCC(C)(C)O/N=C\c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C11H15NO7S2/c1-11(2,3)19-12-7-8-4-5-9(20(13,14)15)6-10(8)21(16,17)18/h4-7H,1-3H3,(H,13,14,15)(H,16,17,18)/b12-7-
InChIKeyQEKOZJOLOYVGGP-GHXNOFRVSA-N
XLogP1.33
TPSA130.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[(Z)-(2-methylpropan-2-yl)oxyiminomethyl]benzene-1,3-disulfonic 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 4-[(Z)-(2-methylpropan-2-yl)oxyiminomethyl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[(Z)-(2-methylpropan-2-yl)oxyiminomethyl]benzene-1,3-disulfonic acid (CID 166706711) is 4-[(Z)-(2-methylpropan-2-yl)oxyiminomethyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[(Z)-(2-methylpropan-2-yl)oxyiminomethyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[(Z)-(2-methylpropan-2-yl)oxyiminomethyl]benzene-1,3-disulfonic acid is CC(C)(C)O/N=C\c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 4-[(Z)-(2-methylpropan-2-yl)oxyiminomethyl]benzene-1,3-disulfonic acid?
The InChIKey is QEKOZJOLOYVGGP-GHXNOFRVSA-N. The full InChI is InChI=1S/C11H15NO7S2/c1-11(2,3)19-12-7-8-4-5-9(20(13,14)15)6-10(8)21(16,17)18/h4-7H,1-3H3,(H,13,14,15)(H,16,17,18)/b12-7-.
What are the key properties of 4-[(Z)-(2-methylpropan-2-yl)oxyiminomethyl]benzene-1,3-disulfonic acid?
4-[(Z)-(2-methylpropan-2-yl)oxyiminomethyl]benzene-1,3-disulfonic acid has a molecular weight of 337.38 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2-methylpropan-2-yl)oxyiminomethyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 166706711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).