sodium 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-olate

C8H7N2NaO3S — CID 44891109

IUPACsodium 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-olate
SMILESCN1C([O-])=NS(=O)(=O)c2ccccc21.[Na+]
InChIInChI=1S/C8H8N2O3S.Na/c1-10-6-4-2-3-5-7(6)14(12,13)9-8(10)11;/h2-5H,1H3,(H,9,11);/q;+1/p-1
InChIKeyDGHDDUFEETWLEB-UHFFFAOYSA-M
MW234.21 g/mol
LogP-3.45
Rot. Bonds

About sodium 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-olate

sodium 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-olate (PubChem CID 44891109) has the molecular formula C8H7N2NaO3S and a molecular weight of 234.21 g/mol. Its IUPAC name is sodium 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-olate.

Molecular Properties

Compound Namesodium 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-olate
PubChem CID44891109
Molecular FormulaC8H7N2NaO3S
Molecular Weight234.21 g/mol
Exact Mass234.01
IUPAC Namesodium 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-olate
SMILESCN1C([O-])=NS(=O)(=O)c2ccccc21.[Na+]
InChIInChI=1S/C8H8N2O3S.Na/c1-10-6-4-2-3-5-7(6)14(12,13)9-8(10)11;/h2-5H,1H3,(H,9,11);/q;+1/p-1
InChIKeyDGHDDUFEETWLEB-UHFFFAOYSA-M
XLogP-3.45
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 5-3.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-olate?
The IUPAC name of sodium 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-olate (CID 44891109) is sodium 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-olate.
What is the SMILES notation for sodium 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-olate?
The canonical SMILES for sodium 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-olate is CN1C([O-])=NS(=O)(=O)c2ccccc21.[Na+].
What is the InChIKey of sodium 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-olate?
The InChIKey is DGHDDUFEETWLEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8N2O3S.Na/c1-10-6-4-2-3-5-7(6)14(12,13)9-8(10)11;/h2-5H,1H3,(H,9,11);/q;+1/p-1.
What are the key properties of sodium 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-olate?
sodium 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-olate has a molecular weight of 234.21 g/mol, XLogP of -3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-olate is sourced from PubChem (CID 44891109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).