3-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]diazenyl]-5-methyl-2-sulfophenyl]-2-methyl-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid

C36H28N4O13S4 — CID 165360336

IUPAC3-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]diazenyl]-5-methyl-2-sulfophenyl]-2-methyl-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
SMILESCc1cc(-c2cc(C)c(/N=N/c3cc(S(=O)(=O)O)c4ccccc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)cc1/N=N/c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C36H28N4O13S4/c1-21-16-28(34(55(45,46)47)18-30(21)38-37-23-12-14-24(15-13-23)53-57(51,52)25-8-4-3-5-9-25)29-17-22(2)31(19-35(29)56(48,49)50)39-40-32-20-33(54(42,43)44)26-10-6-7-11-27(26)36(32)41/h3-20,41H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)/b38-37+,40-39+
InChIKeyCTHGWDLFAFQGNU-DEPRKFIZSA-N
MW852.90 g/mol
LogP8.17
Rot. Bonds11

About 3-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]diazenyl]-5-methyl-2-sulfophenyl]-2-methyl-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid

3-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]diazenyl]-5-methyl-2-sulfophenyl]-2-methyl-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid (PubChem CID 165360336) has the molecular formula C36H28N4O13S4 and a molecular weight of 852.90 g/mol. Its IUPAC name is 3-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]diazenyl]-5-methyl-2-sulfophenyl]-2-methyl-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]diazenyl]-5-methyl-2-sulfophenyl]-2-methyl-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
PubChem CID165360336
Molecular FormulaC36H28N4O13S4
Molecular Weight852.90 g/mol
Exact Mass852.05
IUPAC Name3-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]diazenyl]-5-methyl-2-sulfophenyl]-2-methyl-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
SMILESCc1cc(-c2cc(C)c(/N=N/c3cc(S(=O)(=O)O)c4ccccc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)cc1/N=N/c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C36H28N4O13S4/c1-21-16-28(34(55(45,46)47)18-30(21)38-37-23-12-14-24(15-13-23)53-57(51,52)25-8-4-3-5-9-25)29-17-22(2)31(19-35(29)56(48,49)50)39-40-32-20-33(54(42,43)44)26-10-6-7-11-27(26)36(32)41/h3-20,41H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)/b38-37+,40-39+
InChIKeyCTHGWDLFAFQGNU-DEPRKFIZSA-N
XLogP8.17
TPSA276.15 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.90
LogP ≤ 58.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640607
4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
CID 136694696
3-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 136714850
3-[[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 136714819
4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 22137
4-hydroxy-3-[[3-methyl-4-[2-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 22832
4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-(trifluoromethoxy)phenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
CID 157303316
5-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
CID 136714793
2-[1,8-dihydroxy-7-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4,5-disulfonaphthalen-2-yl]acetic acid
CID 136912199
4-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3-hydroxynaphthalene-2,6-disulfonic acid
CID 136714849
4-hydroxy-3-[(10-hydroxy-5-methyl-10-oxophenophosphazinin-2-yl)diazenyl]naphthalene-1-sulfonic acid
CID 136784500
2-[[4-(4,6-dihydroxy-1,3,5-triazin-2-yl)-1-hydroxynaphthalen-2-yl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640593

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]diazenyl]-5-methyl-2-sulfophenyl]-2-methyl-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid?
The IUPAC name of 3-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]diazenyl]-5-methyl-2-sulfophenyl]-2-methyl-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid (CID 165360336) is 3-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]diazenyl]-5-methyl-2-sulfophenyl]-2-methyl-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 3-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]diazenyl]-5-methyl-2-sulfophenyl]-2-methyl-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid?
The canonical SMILES for 3-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]diazenyl]-5-methyl-2-sulfophenyl]-2-methyl-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid is Cc1cc(-c2cc(C)c(/N=N/c3cc(S(=O)(=O)O)c4ccccc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)cc1/N=N/c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 3-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]diazenyl]-5-methyl-2-sulfophenyl]-2-methyl-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid?
The InChIKey is CTHGWDLFAFQGNU-DEPRKFIZSA-N. The full InChI is InChI=1S/C36H28N4O13S4/c1-21-16-28(34(55(45,46)47)18-30(21)38-37-23-12-14-24(15-13-23)53-57(51,52)25-8-4-3-5-9-25)29-17-22(2)31(19-35(29)56(48,49)50)39-40-32-20-33(54(42,43)44)26-10-6-7-11-27(26)36(32)41/h3-20,41H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)/b38-37+,40-39+.
What are the key properties of 3-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]diazenyl]-5-methyl-2-sulfophenyl]-2-methyl-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid?
3-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]diazenyl]-5-methyl-2-sulfophenyl]-2-methyl-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid has a molecular weight of 852.90 g/mol, XLogP of 8.17, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]diazenyl]-5-methyl-2-sulfophenyl]-2-methyl-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 165360336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).