2-[(1-hydroxy-6-methyl-3,5-disulfonaphthalen-2-yl)diazenyl]-4-sulfobenzoic acid

C18H14N2O12S3 — CID 136638488

IUPAC2-[(1-hydroxy-6-methyl-3,5-disulfonaphthalen-2-yl)diazenyl]-4-sulfobenzoic acid
SMILESCc1ccc2c(O)c(/N=N/c3cc(S(=O)(=O)O)ccc3C(=O)O)c(S(=O)(=O)O)cc2c1S(=O)(=O)O
InChIInChI=1S/C18H14N2O12S3/c1-8-2-4-10-12(17(8)35(30,31)32)7-14(34(27,28)29)15(16(10)21)20-19-13-6-9(33(24,25)26)3-5-11(13)18(22)23/h2-7,21H,1H3,(H,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)/b20-19+
InChIKeyDQYZTCCTHDCQLP-FMQUCBEESA-N
MW546.51 g/mol
LogP2.71
Rot. Bonds6

About 2-[(1-hydroxy-6-methyl-3,5-disulfonaphthalen-2-yl)diazenyl]-4-sulfobenzoic acid

2-[(1-hydroxy-6-methyl-3,5-disulfonaphthalen-2-yl)diazenyl]-4-sulfobenzoic acid (PubChem CID 136638488) has the molecular formula C18H14N2O12S3 and a molecular weight of 546.51 g/mol. Its IUPAC name is 2-[(1-hydroxy-6-methyl-3,5-disulfonaphthalen-2-yl)diazenyl]-4-sulfobenzoic acid.

Molecular Properties

Compound Name2-[(1-hydroxy-6-methyl-3,5-disulfonaphthalen-2-yl)diazenyl]-4-sulfobenzoic acid
PubChem CID136638488
Molecular FormulaC18H14N2O12S3
Molecular Weight546.51 g/mol
Exact Mass545.97
IUPAC Name2-[(1-hydroxy-6-methyl-3,5-disulfonaphthalen-2-yl)diazenyl]-4-sulfobenzoic acid
SMILESCc1ccc2c(O)c(/N=N/c3cc(S(=O)(=O)O)ccc3C(=O)O)c(S(=O)(=O)O)cc2c1S(=O)(=O)O
InChIInChI=1S/C18H14N2O12S3/c1-8-2-4-10-12(17(8)35(30,31)32)7-14(34(27,28)29)15(16(10)21)20-19-13-6-9(33(24,25)26)3-5-11(13)18(22)23/h2-7,21H,1H3,(H,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)/b20-19+
InChIKeyDQYZTCCTHDCQLP-FMQUCBEESA-N
XLogP2.71
TPSA245.36 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.51
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136640610
4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 163411937
7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 137082020
8-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[(2-carboxy-4-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid
CID 135827511
2-amino-6-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;4-amino-3-nitrobenzenesulfonic acid;2-amino-4-sulfobenzoic acid;3,4,6-triamino-5-hydroxynaphthalene-1,7-disulfonic acid
CID 143227513
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137200838
2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-nitrobenzoic acid
CID 136597510
4-hydroxy-7-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methoxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136756806
7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136775141
3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135966889
2-[[8-amino-7-[[6-[(2-carboxy-4-sulfamoylphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-nitrobenzoic acid
CID 91038856
3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 136917498

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-6-methyl-3,5-disulfonaphthalen-2-yl)diazenyl]-4-sulfobenzoic acid?
The IUPAC name of 2-[(1-hydroxy-6-methyl-3,5-disulfonaphthalen-2-yl)diazenyl]-4-sulfobenzoic acid (CID 136638488) is 2-[(1-hydroxy-6-methyl-3,5-disulfonaphthalen-2-yl)diazenyl]-4-sulfobenzoic acid.
What is the SMILES notation for 2-[(1-hydroxy-6-methyl-3,5-disulfonaphthalen-2-yl)diazenyl]-4-sulfobenzoic acid?
The canonical SMILES for 2-[(1-hydroxy-6-methyl-3,5-disulfonaphthalen-2-yl)diazenyl]-4-sulfobenzoic acid is Cc1ccc2c(O)c(/N=N/c3cc(S(=O)(=O)O)ccc3C(=O)O)c(S(=O)(=O)O)cc2c1S(=O)(=O)O.
What is the InChIKey of 2-[(1-hydroxy-6-methyl-3,5-disulfonaphthalen-2-yl)diazenyl]-4-sulfobenzoic acid?
The InChIKey is DQYZTCCTHDCQLP-FMQUCBEESA-N. The full InChI is InChI=1S/C18H14N2O12S3/c1-8-2-4-10-12(17(8)35(30,31)32)7-14(34(27,28)29)15(16(10)21)20-19-13-6-9(33(24,25)26)3-5-11(13)18(22)23/h2-7,21H,1H3,(H,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)/b20-19+.
What are the key properties of 2-[(1-hydroxy-6-methyl-3,5-disulfonaphthalen-2-yl)diazenyl]-4-sulfobenzoic acid?
2-[(1-hydroxy-6-methyl-3,5-disulfonaphthalen-2-yl)diazenyl]-4-sulfobenzoic acid has a molecular weight of 546.51 g/mol, XLogP of 2.71, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-6-methyl-3,5-disulfonaphthalen-2-yl)diazenyl]-4-sulfobenzoic acid is sourced from PubChem (CID 136638488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).