3-[[8-[[2,4-bis(methylsulfonyl)phenyl]diazenyl]-5-hydroxynaphthalen-1-yl]sulfamoyl]benzenesulfonic acid

C24H21N3O10S4 — CID 135675134

IUPAC3-[[8-[[2,4-bis(methylsulfonyl)phenyl]diazenyl]-5-hydroxynaphthalen-1-yl]sulfamoyl]benzenesulfonic acid
SMILESCS(=O)(=O)c1ccc(/N=N/c2ccc(O)c3cccc(NS(=O)(=O)c4cccc(S(=O)(=O)O)c4)c23)c(S(C)(=O)=O)c1
InChIInChI=1S/C24H21N3O10S4/c1-38(29,30)15-9-10-19(23(14-15)39(2,31)32)25-26-20-11-12-22(28)18-7-4-8-21(24(18)20)27-40(33,34)16-5-3-6-17(13-16)41(35,36)37/h3-14,27-28H,1-2H3,(H,35,36,37)/b26-25+
InChIKeyLHFMJPMGWRTHQW-OCEACIFDSA-N
MW639.71 g/mol
LogP3.82
Rot. Bonds8

About 3-[[8-[[2,4-bis(methylsulfonyl)phenyl]diazenyl]-5-hydroxynaphthalen-1-yl]sulfamoyl]benzenesulfonic acid

3-[[8-[[2,4-bis(methylsulfonyl)phenyl]diazenyl]-5-hydroxynaphthalen-1-yl]sulfamoyl]benzenesulfonic acid (PubChem CID 135675134) has the molecular formula C24H21N3O10S4 and a molecular weight of 639.71 g/mol. Its IUPAC name is 3-[[8-[[2,4-bis(methylsulfonyl)phenyl]diazenyl]-5-hydroxynaphthalen-1-yl]sulfamoyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[8-[[2,4-bis(methylsulfonyl)phenyl]diazenyl]-5-hydroxynaphthalen-1-yl]sulfamoyl]benzenesulfonic acid
PubChem CID135675134
Molecular FormulaC24H21N3O10S4
Molecular Weight639.71 g/mol
Exact Mass639.01
IUPAC Name3-[[8-[[2,4-bis(methylsulfonyl)phenyl]diazenyl]-5-hydroxynaphthalen-1-yl]sulfamoyl]benzenesulfonic acid
SMILESCS(=O)(=O)c1ccc(/N=N/c2ccc(O)c3cccc(NS(=O)(=O)c4cccc(S(=O)(=O)O)c4)c23)c(S(C)(=O)=O)c1
InChIInChI=1S/C24H21N3O10S4/c1-38(29,30)15-9-10-19(23(14-15)39(2,31)32)25-26-20-11-12-22(28)18-7-4-8-21(24(18)20)27-40(33,34)16-5-3-6-17(13-16)41(35,36)37/h3-14,27-28H,1-2H3,(H,35,36,37)/b26-25+
InChIKeyLHFMJPMGWRTHQW-OCEACIFDSA-N
XLogP3.82
TPSA213.77 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

N-[5-hydroxy-8-[(2-methyl-4-methylsulfonylphenyl)diazenyl]naphthalen-1-yl]benzenesulfonamide
CID 158582080
sodium;3-[[6-ethoxy-5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalen-1-yl]sulfamoyl]benzenesulfonic acid;hydride
CID 173428602
5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalene-1-sulfonyl chloride
CID 135819037
N-[5-hydroxy-8-([1,2]thiazolo[3,4-b]pyrazin-3-yldiazenyl)naphthalen-1-yl]methanesulfonamide
CID 135982467
4-hydroxy-5-[(4-methylphenyl)sulfonylamino]naphthalene-2-sulfonic acid
CID 129188390
6-hydroxy-4-methylsulfonyl-5-(naphthalen-1-yldiazenyl)naphthalene-2-sulfonic acid
CID 143879514
8-[(4-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 4189423
7-hydroxy-8-[(4-methylsulfonylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid
CID 136508592
4-(benzenesulfonamido)-5-hydroxynaphthalene-1,7-disulfonic acid
CID 19366271
3-[[5-hydroxy-6-(propanoylamino)naphthalen-1-yl]sulfamoyl]benzenesulfonic acid
CID 19987122
3-[2-hydroxy-5-[4-hydroxy-3-(3-sulfophenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzenesulfonic acid
CID 89107671
4-hydroxy-5-(methanesulfonamido)naphthalene-2-sulfonic acid
CID 71330282

Frequently Asked Questions

What is the IUPAC name of 3-[[8-[[2,4-bis(methylsulfonyl)phenyl]diazenyl]-5-hydroxynaphthalen-1-yl]sulfamoyl]benzenesulfonic acid?
The IUPAC name of 3-[[8-[[2,4-bis(methylsulfonyl)phenyl]diazenyl]-5-hydroxynaphthalen-1-yl]sulfamoyl]benzenesulfonic acid (CID 135675134) is 3-[[8-[[2,4-bis(methylsulfonyl)phenyl]diazenyl]-5-hydroxynaphthalen-1-yl]sulfamoyl]benzenesulfonic acid.
What is the SMILES notation for 3-[[8-[[2,4-bis(methylsulfonyl)phenyl]diazenyl]-5-hydroxynaphthalen-1-yl]sulfamoyl]benzenesulfonic acid?
The canonical SMILES for 3-[[8-[[2,4-bis(methylsulfonyl)phenyl]diazenyl]-5-hydroxynaphthalen-1-yl]sulfamoyl]benzenesulfonic acid is CS(=O)(=O)c1ccc(/N=N/c2ccc(O)c3cccc(NS(=O)(=O)c4cccc(S(=O)(=O)O)c4)c23)c(S(C)(=O)=O)c1.
What is the InChIKey of 3-[[8-[[2,4-bis(methylsulfonyl)phenyl]diazenyl]-5-hydroxynaphthalen-1-yl]sulfamoyl]benzenesulfonic acid?
The InChIKey is LHFMJPMGWRTHQW-OCEACIFDSA-N. The full InChI is InChI=1S/C24H21N3O10S4/c1-38(29,30)15-9-10-19(23(14-15)39(2,31)32)25-26-20-11-12-22(28)18-7-4-8-21(24(18)20)27-40(33,34)16-5-3-6-17(13-16)41(35,36)37/h3-14,27-28H,1-2H3,(H,35,36,37)/b26-25+.
What are the key properties of 3-[[8-[[2,4-bis(methylsulfonyl)phenyl]diazenyl]-5-hydroxynaphthalen-1-yl]sulfamoyl]benzenesulfonic acid?
3-[[8-[[2,4-bis(methylsulfonyl)phenyl]diazenyl]-5-hydroxynaphthalen-1-yl]sulfamoyl]benzenesulfonic acid has a molecular weight of 639.71 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-[[2,4-bis(methylsulfonyl)phenyl]diazenyl]-5-hydroxynaphthalen-1-yl]sulfamoyl]benzenesulfonic acid is sourced from PubChem (CID 135675134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).