methyl 6-imino-5-oxonaphthalene-1-sulfonate

C11H9NO4S — CID 130439649

IUPACmethyl 6-imino-5-oxonaphthalene-1-sulfonate
SMILES[H]/N=C1\C=Cc2c(cccc2S(=O)(=O)OC)C1=O
InChIInChI=1S/C11H9NO4S/c1-16-17(14,15)10-4-2-3-8-7(10)5-6-9(12)11(8)13/h2-6,12H,1H3/b12-9+
InChIKeyQHTKQBZPKWEERI-FMIVXFBMSA-N
MW251.26 g/mol
LogP1.25
Rot. Bonds2

About methyl 6-imino-5-oxonaphthalene-1-sulfonate

methyl 6-imino-5-oxonaphthalene-1-sulfonate (PubChem CID 130439649) has the molecular formula C11H9NO4S and a molecular weight of 251.26 g/mol. Its IUPAC name is methyl 6-imino-5-oxonaphthalene-1-sulfonate.

Molecular Properties

Compound Namemethyl 6-imino-5-oxonaphthalene-1-sulfonate
PubChem CID130439649
Molecular FormulaC11H9NO4S
Molecular Weight251.26 g/mol
Exact Mass251.03
IUPAC Namemethyl 6-imino-5-oxonaphthalene-1-sulfonate
SMILES[H]/N=C1\C=Cc2c(cccc2S(=O)(=O)OC)C1=O
InChIInChI=1S/C11H9NO4S/c1-16-17(14,15)10-4-2-3-8-7(10)5-6-9(12)11(8)13/h2-6,12H,1H3/b12-9+
InChIKeyQHTKQBZPKWEERI-FMIVXFBMSA-N
XLogP1.25
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-imino-5-oxonaphthalene-1-sulfonate?
The IUPAC name of methyl 6-imino-5-oxonaphthalene-1-sulfonate (CID 130439649) is methyl 6-imino-5-oxonaphthalene-1-sulfonate.
What is the SMILES notation for methyl 6-imino-5-oxonaphthalene-1-sulfonate?
The canonical SMILES for methyl 6-imino-5-oxonaphthalene-1-sulfonate is [H]/N=C1\C=Cc2c(cccc2S(=O)(=O)OC)C1=O.
What is the InChIKey of methyl 6-imino-5-oxonaphthalene-1-sulfonate?
The InChIKey is QHTKQBZPKWEERI-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H9NO4S/c1-16-17(14,15)10-4-2-3-8-7(10)5-6-9(12)11(8)13/h2-6,12H,1H3/b12-9+.
What are the key properties of methyl 6-imino-5-oxonaphthalene-1-sulfonate?
methyl 6-imino-5-oxonaphthalene-1-sulfonate has a molecular weight of 251.26 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-imino-5-oxonaphthalene-1-sulfonate is sourced from PubChem (CID 130439649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).