4-methyl-3-[[4-methyl-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]benzenesulfonic acid

C18H16N2O6S2 — CID 58914091

IUPAC4-methyl-3-[[4-methyl-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1/N=N/c1ccc(C)c2ccc(SOOO)cc12
InChIInChI=1S/C18H16N2O6S2/c1-11-4-8-17(16-9-13(27-26-25-21)5-7-15(11)16)19-20-18-10-14(28(22,23)24)6-3-12(18)2/h3-10,21H,1-2H3,(H,22,23,24)/b20-19+
InChIKeyZAENJKRDXOEWBY-FMQUCBEESA-N
MW420.47 g/mol
LogP5.55
Rot. Bonds6

About 4-methyl-3-[[4-methyl-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]benzenesulfonic acid

4-methyl-3-[[4-methyl-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]benzenesulfonic acid (PubChem CID 58914091) has the molecular formula C18H16N2O6S2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 4-methyl-3-[[4-methyl-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-3-[[4-methyl-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]benzenesulfonic acid
PubChem CID58914091
Molecular FormulaC18H16N2O6S2
Molecular Weight420.47 g/mol
Exact Mass420.04
IUPAC Name4-methyl-3-[[4-methyl-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1/N=N/c1ccc(C)c2ccc(SOOO)cc12
InChIInChI=1S/C18H16N2O6S2/c1-11-4-8-17(16-9-13(27-26-25-21)5-7-15(11)16)19-20-18-10-14(28(22,23)24)6-3-12(18)2/h3-10,21H,1-2H3,(H,22,23,24)/b20-19+
InChIKeyZAENJKRDXOEWBY-FMQUCBEESA-N
XLogP5.55
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.55
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[[2-(carbamoylamino)-4-methylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
CID 23546625
5-hydroxy-2-methyl-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
CID 58651758
5-hydroxy-6-[[2-sulfo-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135992914
7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 137082020
3-ethyl-2-[[3-ethyl-6-(trioxidanylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]diazenyl]-1,3-benzothiazol-3-ium-6-sulfonic acid
CID 89222431
3-oxo-2-[4-[3-oxo-5-(trioxidanylsulfanyl)-1,2-benzoselenazol-2-yl]butyl]-1,2-benzoselenazole-5-sulfonic acid
CID 168831732
2-[[2,5-dimethyl-4-[(4-methyl-5-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid
CID 89165069
3-oxo-2-[3-oxo-5-(trioxidanylsulfanyl)-1,2-dihydroindol-2-yl]-1,2-dihydroindole-5-sulfonic acid
CID 59651291
2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 89345714
8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137492596
methyl-bis(3-sulfophenyl)-[3-(trioxidanylsulfanyl)phenyl]azanium
CID 21023417
24,33-bis(trioxidanylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonic acid
CID 135978106

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[4-methyl-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-3-[[4-methyl-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]benzenesulfonic acid (CID 58914091) is 4-methyl-3-[[4-methyl-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-3-[[4-methyl-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-3-[[4-methyl-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1/N=N/c1ccc(C)c2ccc(SOOO)cc12.
What is the InChIKey of 4-methyl-3-[[4-methyl-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]benzenesulfonic acid?
The InChIKey is ZAENJKRDXOEWBY-FMQUCBEESA-N. The full InChI is InChI=1S/C18H16N2O6S2/c1-11-4-8-17(16-9-13(27-26-25-21)5-7-15(11)16)19-20-18-10-14(28(22,23)24)6-3-12(18)2/h3-10,21H,1-2H3,(H,22,23,24)/b20-19+.
What are the key properties of 4-methyl-3-[[4-methyl-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]benzenesulfonic acid?
4-methyl-3-[[4-methyl-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]benzenesulfonic acid has a molecular weight of 420.47 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[4-methyl-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 58914091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).