4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid

C21H14N2O9S2 — CID 136855518

IUPAC4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2c(/N=N/c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c1O
InChIInChI=1S/C21H14N2O9S2/c24-20-17(21(25)26)8-11-3-1-2-4-15(11)19(20)23-22-13-6-5-12-7-14(33(27,28)29)10-18(16(12)9-13)34(30,31)32/h1-10,24H,(H,25,26)(H,27,28,29)(H,30,31,32)/b23-22+
InChIKeySENIBUSBCDWEMU-GHVJWSGMSA-N
MW502.48 g/mol
LogP4.31
Rot. Bonds5

About 4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid

4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid (PubChem CID 136855518) has the molecular formula C21H14N2O9S2 and a molecular weight of 502.48 g/mol. Its IUPAC name is 4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
PubChem CID136855518
Molecular FormulaC21H14N2O9S2
Molecular Weight502.48 g/mol
Exact Mass502.01
IUPAC Name4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2c(/N=N/c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c1O
InChIInChI=1S/C21H14N2O9S2/c24-20-17(21(25)26)8-11-3-1-2-4-15(11)19(20)23-22-13-6-5-12-7-14(33(27,28)29)10-18(16(12)9-13)34(30,31)32/h1-10,24H,(H,25,26)(H,27,28,29)(H,30,31,32)/b23-22+
InChIKeySENIBUSBCDWEMU-GHVJWSGMSA-N
XLogP4.31
TPSA190.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136866266
disodium;hydride;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid
CID 173040518
calcium;4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;hydride
CID 173363896
4-[(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)diazenyl]phthalic acid
CID 135783962
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;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-5,7-disulfonaphthalene-2-carboxylic acid
CID 23422563
2-[[7-[[1-amino-8-hydroxy-4-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid
CID 135997780
2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640607
7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 71440542
CID 170850429
CID 170850429
7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89321172

Frequently Asked Questions

What is the IUPAC name of 4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid?
The IUPAC name of 4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid (CID 136855518) is 4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid is O=C(O)c1cc2ccccc2c(/N=N/c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c1O.
What is the InChIKey of 4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid?
The InChIKey is SENIBUSBCDWEMU-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H14N2O9S2/c24-20-17(21(25)26)8-11-3-1-2-4-15(11)19(20)23-22-13-6-5-12-7-14(33(27,28)29)10-18(16(12)9-13)34(30,31)32/h1-10,24H,(H,25,26)(H,27,28,29)(H,30,31,32)/b23-22+.
What are the key properties of 4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid?
4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 502.48 g/mol, XLogP of 4.31, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 136855518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).