calcium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate

C21H12CaN2O6S — CID 135487685

IUPACcalcium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
SMILESO=C(O)c1cc2ccccc2c(/N=N/c2ccc3ccccc3c2S(=O)(=O)[O-])c1[O-].[Ca+2]
InChIInChI=1S/C21H14N2O6S.Ca/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);/q;+2/p-2/b23-22+;
InChIKeyOVHKKOQGPOYPLY-PGCQSHBKSA-L
MW460.48 g/mol
LogP3.70
Rot. Bonds4

About calcium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate

calcium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate (PubChem CID 135487685) has the molecular formula C21H12CaN2O6S and a molecular weight of 460.48 g/mol. Its IUPAC name is calcium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate.

Molecular Properties

Compound Namecalcium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
PubChem CID135487685
Molecular FormulaC21H12CaN2O6S
Molecular Weight460.48 g/mol
Exact Mass460.00
IUPAC Namecalcium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
SMILESO=C(O)c1cc2ccccc2c(/N=N/c2ccc3ccccc3c2S(=O)(=O)[O-])c1[O-].[Ca+2]
InChIInChI=1S/C21H14N2O6S.Ca/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);/q;+2/p-2/b23-22+;
InChIKeyOVHKKOQGPOYPLY-PGCQSHBKSA-L
XLogP3.70
TPSA142.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.70
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]naphthalen-1-yl]methanesulfonate
CID 135666507
3-oxido-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate
CID 102164713
bis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane
CID 167712727
copper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate)
CID 175731451
strontium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-chloro-4-ethylbenzenesulfonate
CID 135666449
CID 135853525
CID 135853525
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;disodium;bis(4-carboxy-5-chloro-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate)
CID 135565416
copper 3-carboxy-1-[[2-oxido-5-(phenylcarbamoyl)phenyl]diazenyl]naphthalen-2-olate
CID 170853804
calcium;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;4-[(2-chloro-3-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
CID 136714496
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1,5-disulfonate
CID 3034835
barium(2+);4-[(4-methyl-2-sulfophenyl)diazenyl]-3-oxidonaphthalene-2-carboxylate
CID 170839666

Frequently Asked Questions

What is the IUPAC name of calcium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate?
The IUPAC name of calcium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate (CID 135487685) is calcium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate.
What is the SMILES notation for calcium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate?
The canonical SMILES for calcium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate is O=C(O)c1cc2ccccc2c(/N=N/c2ccc3ccccc3c2S(=O)(=O)[O-])c1[O-].[Ca+2].
What is the InChIKey of calcium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate?
The InChIKey is OVHKKOQGPOYPLY-PGCQSHBKSA-L. The full InChI is InChI=1S/C21H14N2O6S.Ca/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);/q;+2/p-2/b23-22+;.
What are the key properties of calcium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate?
calcium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate has a molecular weight of 460.48 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate is sourced from PubChem (CID 135487685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).