3-oxido-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate

C21H12N2O6S-2 — CID 102164713

IUPAC3-oxido-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate
SMILESO=C([O-])c1cc2ccccc2c(/N=N/c2ccc3ccccc3c2S(=O)(=O)O)c1[O-]
InChIInChI=1S/C21H14N2O6S/c24-19-16(21(25)26)11-13-6-2-3-7-14(13)18(19)23-22-17-10-9-12-5-1-4-8-15(12)20(17)30(27,28)29/h1-11,24H,(H,25,26)(H,27,28,29)/p-2/b23-22+
InChIKeyPWUSHZPXYOALFZ-GHVJWSGMSA-L
MW420.40 g/mol
LogP3.09
Rot. Bonds4

About 3-oxido-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate

3-oxido-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate (PubChem CID 102164713) has the molecular formula C21H12N2O6S-2 and a molecular weight of 420.40 g/mol. Its IUPAC name is 3-oxido-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Name3-oxido-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate
PubChem CID102164713
Molecular FormulaC21H12N2O6S-2
Molecular Weight420.40 g/mol
Exact Mass420.04
IUPAC Name3-oxido-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate
SMILESO=C([O-])c1cc2ccccc2c(/N=N/c2ccc3ccccc3c2S(=O)(=O)O)c1[O-]
InChIInChI=1S/C21H14N2O6S/c24-19-16(21(25)26)11-13-6-2-3-7-14(13)18(19)23-22-17-10-9-12-5-1-4-8-15(12)20(17)30(27,28)29/h1-11,24H,(H,25,26)(H,27,28,29)/p-2/b23-22+
InChIKeyPWUSHZPXYOALFZ-GHVJWSGMSA-L
XLogP3.09
TPSA142.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

calcium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
CID 135487685
barium(2+);4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
CID 170839666
calcium;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid;4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
CID 136864822
calcium [2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalen-1-yl]methanesulfonate
CID 135666507
calcium;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
CID 136714496
3-hydroxy-2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid
CID 136595298
calcium;2-chloro-6-[[3-[(2-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-ethylbenzenesulfonic acid;4-[(3-chloro-4-ethyl-2-sulfophenyl)diazenyl]-N-(2-ethoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708796
barium(2+);2-chloro-6-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid;2-chloro-6-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-3-methylbenzenesulfonate
CID 136707928
calcium;3-chloro-2-ethyl-6-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid;4-[(4-chloro-3-ethyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136708628
calcium;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonic acid;3-chloro-6-[[3-[(4-ethoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-2-methylbenzenesulfonate
CID 136708778
barium(2+);2-chloro-6-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-3-methylbenzenesulfonic acid;4-[(3-chloro-4-methyl-2-sulfophenyl)diazenyl]-N-(2-methoxyphenyl)-3-oxidonaphthalene-2-carboximidate
CID 136707809
bis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane
CID 167712727

Frequently Asked Questions

What is the IUPAC name of 3-oxido-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate?
The IUPAC name of 3-oxido-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate (CID 102164713) is 3-oxido-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate.
What is the SMILES notation for 3-oxido-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate?
The canonical SMILES for 3-oxido-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate is O=C([O-])c1cc2ccccc2c(/N=N/c2ccc3ccccc3c2S(=O)(=O)O)c1[O-].
What is the InChIKey of 3-oxido-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate?
The InChIKey is PWUSHZPXYOALFZ-GHVJWSGMSA-L. The full InChI is InChI=1S/C21H14N2O6S/c24-19-16(21(25)26)11-13-6-2-3-7-14(13)18(19)23-22-17-10-9-12-5-1-4-8-15(12)20(17)30(27,28)29/h1-11,24H,(H,25,26)(H,27,28,29)/p-2/b23-22+.
What are the key properties of 3-oxido-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate?
3-oxido-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate has a molecular weight of 420.40 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxido-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 102164713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).