azanium 6-methoxy-3,4-dioxonaphthalene-2-sulfonate

C11H11NO6S — CID 19913953

IUPACazanium 6-methoxy-3,4-dioxonaphthalene-2-sulfonate
SMILESCOc1ccc2c(c1)C(=O)C(=O)C(S(=O)(=O)[O-])=C2.[NH4+]
InChIInChI=1S/C11H8O6S.H3N/c1-17-7-3-2-6-4-9(18(14,15)16)11(13)10(12)8(6)5-7;/h2-5H,1H3,(H,14,15,16);1H3
InChIKeyQKFHVRXMQQLITA-UHFFFAOYSA-N
MW285.28 g/mol
LogP0.72
Rot. Bonds2

About azanium 6-methoxy-3,4-dioxonaphthalene-2-sulfonate

azanium 6-methoxy-3,4-dioxonaphthalene-2-sulfonate (PubChem CID 19913953) has the molecular formula C11H11NO6S and a molecular weight of 285.28 g/mol. Its IUPAC name is azanium 6-methoxy-3,4-dioxonaphthalene-2-sulfonate.

Molecular Properties

Compound Nameazanium 6-methoxy-3,4-dioxonaphthalene-2-sulfonate
PubChem CID19913953
Molecular FormulaC11H11NO6S
Molecular Weight285.28 g/mol
Exact Mass285.03
IUPAC Nameazanium 6-methoxy-3,4-dioxonaphthalene-2-sulfonate
SMILESCOc1ccc2c(c1)C(=O)C(=O)C(S(=O)(=O)[O-])=C2.[NH4+]
InChIInChI=1S/C11H8O6S.H3N/c1-17-7-3-2-6-4-9(18(14,15)16)11(13)10(12)8(6)5-7;/h2-5H,1H3,(H,14,15,16);1H3
InChIKeyQKFHVRXMQQLITA-UHFFFAOYSA-N
XLogP0.72
TPSA137.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze azanium 6-methoxy-3,4-dioxonaphthalene-2-sulfonate 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 azanium 6-methoxy-3,4-dioxonaphthalene-2-sulfonate?
The IUPAC name of azanium 6-methoxy-3,4-dioxonaphthalene-2-sulfonate (CID 19913953) is azanium 6-methoxy-3,4-dioxonaphthalene-2-sulfonate.
What is the SMILES notation for azanium 6-methoxy-3,4-dioxonaphthalene-2-sulfonate?
The canonical SMILES for azanium 6-methoxy-3,4-dioxonaphthalene-2-sulfonate is COc1ccc2c(c1)C(=O)C(=O)C(S(=O)(=O)[O-])=C2.[NH4+].
What is the InChIKey of azanium 6-methoxy-3,4-dioxonaphthalene-2-sulfonate?
The InChIKey is QKFHVRXMQQLITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O6S.H3N/c1-17-7-3-2-6-4-9(18(14,15)16)11(13)10(12)8(6)5-7;/h2-5H,1H3,(H,14,15,16);1H3.
What are the key properties of azanium 6-methoxy-3,4-dioxonaphthalene-2-sulfonate?
azanium 6-methoxy-3,4-dioxonaphthalene-2-sulfonate has a molecular weight of 285.28 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 6-methoxy-3,4-dioxonaphthalene-2-sulfonate is sourced from PubChem (CID 19913953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).