calcium [2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalen-1-yl]methanesulfonate

C22H14CaN2O6S — CID 135666507

IUPACcalcium [2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalen-1-yl]methanesulfonate
SMILESO=C(O)c1cc2ccccc2c(/N=N/c2ccc3ccccc3c2CS(=O)(=O)[O-])c1[O-].[Ca+2]
InChIInChI=1S/C22H16N2O6S.Ca/c25-21-17(22(26)27)11-14-6-2-4-8-16(14)20(21)24-23-19-10-9-13-5-1-3-7-15(13)18(19)12-31(28,29)30;/h1-11,25H,12H2,(H,26,27)(H,28,29,30);/q;+2/p-2/b24-23+;
InChIKeyXSEWRWVTXCZMMB-XMXXDQCKSA-L
MW474.51 g/mol
LogP3.84
Rot. Bonds5

About calcium [2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalen-1-yl]methanesulfonate

calcium [2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalen-1-yl]methanesulfonate (PubChem CID 135666507) has the molecular formula C22H14CaN2O6S and a molecular weight of 474.51 g/mol. Its IUPAC name is calcium [2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalen-1-yl]methanesulfonate.

Molecular Properties

Compound Namecalcium [2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalen-1-yl]methanesulfonate
PubChem CID135666507
Molecular FormulaC22H14CaN2O6S
Molecular Weight474.51 g/mol
Exact Mass474.02
IUPAC Namecalcium [2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalen-1-yl]methanesulfonate
SMILESO=C(O)c1cc2ccccc2c(/N=N/c2ccc3ccccc3c2CS(=O)(=O)[O-])c1[O-].[Ca+2]
InChIInChI=1S/C22H16N2O6S.Ca/c25-21-17(22(26)27)11-14-6-2-4-8-16(14)20(21)24-23-19-10-9-13-5-1-3-7-15(13)18(19)12-31(28,29)30;/h1-11,25H,12H2,(H,26,27)(H,28,29,30);/q;+2/p-2/b24-23+;
InChIKeyXSEWRWVTXCZMMB-XMXXDQCKSA-L
XLogP3.84
TPSA142.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.84
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'}

Analyze calcium [2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalen-1-yl]methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

calcium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
CID 135487685
bis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane
CID 167712727
strontium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-chloro-4-ethylbenzenesulfonate
CID 135666449
copper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate)
CID 175731451
3-oxido-4-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-carboxylate
CID 102164713
dicesium;3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate
CID 54702486
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
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]naphthalen-1-yl]methanesulfonate?
The IUPAC name of calcium [2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalen-1-yl]methanesulfonate (CID 135666507) is calcium [2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalen-1-yl]methanesulfonate.
What is the SMILES notation for calcium [2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalen-1-yl]methanesulfonate?
The canonical SMILES for calcium [2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalen-1-yl]methanesulfonate is O=C(O)c1cc2ccccc2c(/N=N/c2ccc3ccccc3c2CS(=O)(=O)[O-])c1[O-].[Ca+2].
What is the InChIKey of calcium [2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalen-1-yl]methanesulfonate?
The InChIKey is XSEWRWVTXCZMMB-XMXXDQCKSA-L. The full InChI is InChI=1S/C22H16N2O6S.Ca/c25-21-17(22(26)27)11-14-6-2-4-8-16(14)20(21)24-23-19-10-9-13-5-1-3-7-15(13)18(19)12-31(28,29)30;/h1-11,25H,12H2,(H,26,27)(H,28,29,30);/q;+2/p-2/b24-23+;.
What are the key properties of calcium [2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalen-1-yl]methanesulfonate?
calcium [2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalen-1-yl]methanesulfonate has a molecular weight of 474.51 g/mol, XLogP of 3.84, 5 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]naphthalen-1-yl]methanesulfonate is sourced from PubChem (CID 135666507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).