3-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

C18H16N2O8S2 — CID 136669477

IUPAC3-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c(C)cc1/N=N/c1c(O)c(S(=O)(=O)O)cc2ccccc12
InChIInChI=1S/C18H16N2O8S2/c1-10-7-13(14(28-2)9-15(10)29(22,23)24)19-20-17-12-6-4-3-5-11(12)8-16(18(17)21)30(25,26)27/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+
InChIKeyPECBZOKMZSPPQY-FMQUCBEESA-N
MW452.47 g/mol
LogP3.77
Rot. Bonds5

About 3-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

3-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136669477) has the molecular formula C18H16N2O8S2 and a molecular weight of 452.47 g/mol. Its IUPAC name is 3-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
PubChem CID136669477
Molecular FormulaC18H16N2O8S2
Molecular Weight452.47 g/mol
Exact Mass452.03
IUPAC Name3-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESCOc1cc(S(=O)(=O)O)c(C)cc1/N=N/c1c(O)c(S(=O)(=O)O)cc2ccccc12
InChIInChI=1S/C18H16N2O8S2/c1-10-7-13(14(28-2)9-15(10)29(22,23)24)19-20-17-12-6-4-3-5-11(12)8-16(18(17)21)30(25,26)27/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+
InChIKeyPECBZOKMZSPPQY-FMQUCBEESA-N
XLogP3.77
TPSA162.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.77
H-Bond Donors ≤ 53
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

CID 156592243
CID 156592243
7-anilino-3-[[4-[(2,5-dimethyl-4-phenyldiazenylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136995279
4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 89359765
1-[[2-methoxy-5-methyl-4-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-ol
CID 137083326
3-hydroxy-7-methoxysulfonyl-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 136594043
sodium 3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135436497
sodium;hydride;3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 173363893
CID 137179802
CID 137179802
7-anilino-3-[[4-[[2,5-dimethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200907
7-amino-4-hydroxy-3-[[4-[(4-hydroxy-2-methoxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137230687
trisodium;5-methoxy-4-[[6-[[6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-methylbenzenesulfonate
CID 102269073
4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136880360

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 3-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (CID 136669477) is 3-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 3-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is COc1cc(S(=O)(=O)O)c(C)cc1/N=N/c1c(O)c(S(=O)(=O)O)cc2ccccc12.
What is the InChIKey of 3-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is PECBZOKMZSPPQY-FMQUCBEESA-N. The full InChI is InChI=1S/C18H16N2O8S2/c1-10-7-13(14(28-2)9-15(10)29(22,23)24)19-20-17-12-6-4-3-5-11(12)8-16(18(17)21)30(25,26)27/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+.
What are the key properties of 3-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
3-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 452.47 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136669477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).