2-[N-(methoxymethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid

C12H17NO5S — CID 139598040

IUPAC2-[N-(methoxymethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid
SMILESCOCN(C(=O)CS(=O)(=O)O)c1c(C)cccc1C
InChIInChI=1S/C12H17NO5S/c1-9-5-4-6-10(2)12(9)13(8-18-3)11(14)7-19(15,16)17/h4-6H,7-8H2,1-3H3,(H,15,16,17)
InChIKeyYLVNZGGPVBMTNU-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.13
Rot. Bonds5

About 2-[N-(methoxymethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid

2-[N-(methoxymethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid (PubChem CID 139598040) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[N-(methoxymethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[N-(methoxymethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid
PubChem CID139598040
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name2-[N-(methoxymethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid
SMILESCOCN(C(=O)CS(=O)(=O)O)c1c(C)cccc1C
InChIInChI=1S/C12H17NO5S/c1-9-5-4-6-10(2)12(9)13(8-18-3)11(14)7-19(15,16)17/h4-6H,7-8H2,1-3H3,(H,15,16,17)
InChIKeyYLVNZGGPVBMTNU-UHFFFAOYSA-N
XLogP1.13
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(methoxymethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid?
The IUPAC name of 2-[N-(methoxymethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid (CID 139598040) is 2-[N-(methoxymethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[N-(methoxymethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[N-(methoxymethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid is COCN(C(=O)CS(=O)(=O)O)c1c(C)cccc1C.
What is the InChIKey of 2-[N-(methoxymethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid?
The InChIKey is YLVNZGGPVBMTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-9-5-4-6-10(2)12(9)13(8-18-3)11(14)7-19(15,16)17/h4-6H,7-8H2,1-3H3,(H,15,16,17).
What are the key properties of 2-[N-(methoxymethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid?
2-[N-(methoxymethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid has a molecular weight of 287.34 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(methoxymethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid is sourced from PubChem (CID 139598040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).