6-hydroxy-4-methylsulfonyl-5-(naphthalen-1-yldiazenyl)naphthalene-2-sulfonic acid

C21H16N2O6S2 — CID 143879514

IUPAC6-hydroxy-4-methylsulfonyl-5-(naphthalen-1-yldiazenyl)naphthalene-2-sulfonic acid
SMILESCS(=O)(=O)c1cc(S(=O)(=O)O)cc2ccc(O)c(/N=N/c3cccc4ccccc34)c12
InChIInChI=1S/C21H16N2O6S2/c1-30(25,26)19-12-15(31(27,28)29)11-14-9-10-18(24)21(20(14)19)23-22-17-8-4-6-13-5-2-3-7-16(13)17/h2-12,24H,1H3,(H,27,28,29)/b23-22+
InChIKeyGSKPLDFBOLGSLE-GHVJWSGMSA-N
MW456.50 g/mol
LogP4.76
Rot. Bonds4

About 6-hydroxy-4-methylsulfonyl-5-(naphthalen-1-yldiazenyl)naphthalene-2-sulfonic acid

6-hydroxy-4-methylsulfonyl-5-(naphthalen-1-yldiazenyl)naphthalene-2-sulfonic acid (PubChem CID 143879514) has the molecular formula C21H16N2O6S2 and a molecular weight of 456.50 g/mol. Its IUPAC name is 6-hydroxy-4-methylsulfonyl-5-(naphthalen-1-yldiazenyl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-hydroxy-4-methylsulfonyl-5-(naphthalen-1-yldiazenyl)naphthalene-2-sulfonic acid
PubChem CID143879514
Molecular FormulaC21H16N2O6S2
Molecular Weight456.50 g/mol
Exact Mass456.04
IUPAC Name6-hydroxy-4-methylsulfonyl-5-(naphthalen-1-yldiazenyl)naphthalene-2-sulfonic acid
SMILESCS(=O)(=O)c1cc(S(=O)(=O)O)cc2ccc(O)c(/N=N/c3cccc4ccccc34)c12
InChIInChI=1S/C21H16N2O6S2/c1-30(25,26)19-12-15(31(27,28)29)11-14-9-10-18(24)21(20(14)19)23-22-17-8-4-6-13-5-2-3-7-16(13)17/h2-12,24H,1H3,(H,27,28,29)/b23-22+
InChIKeyGSKPLDFBOLGSLE-GHVJWSGMSA-N
XLogP4.76
TPSA133.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

7-hydroxy-8-[(4-methylsulfonylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid
CID 136508592
7-hydroxy-8-[(4-sulfinonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid
CID 175326854
CID 137235002
CID 137235002
carbanylium;7-hydroxy-8-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate
CID 160526202
6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 137281246
8-[(4-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 4189423
sodium 5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135488958
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonic acid
CID 22117
6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135467867
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
sodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-6-methyl-4-sulfophenolate
CID 170846181
7-hydroxy-3-sulfo-8-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate;molecular hydrogen
CID 161131700

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methylsulfonyl-5-(naphthalen-1-yldiazenyl)naphthalene-2-sulfonic acid?
The IUPAC name of 6-hydroxy-4-methylsulfonyl-5-(naphthalen-1-yldiazenyl)naphthalene-2-sulfonic acid (CID 143879514) is 6-hydroxy-4-methylsulfonyl-5-(naphthalen-1-yldiazenyl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 6-hydroxy-4-methylsulfonyl-5-(naphthalen-1-yldiazenyl)naphthalene-2-sulfonic acid?
The canonical SMILES for 6-hydroxy-4-methylsulfonyl-5-(naphthalen-1-yldiazenyl)naphthalene-2-sulfonic acid is CS(=O)(=O)c1cc(S(=O)(=O)O)cc2ccc(O)c(/N=N/c3cccc4ccccc34)c12.
What is the InChIKey of 6-hydroxy-4-methylsulfonyl-5-(naphthalen-1-yldiazenyl)naphthalene-2-sulfonic acid?
The InChIKey is GSKPLDFBOLGSLE-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H16N2O6S2/c1-30(25,26)19-12-15(31(27,28)29)11-14-9-10-18(24)21(20(14)19)23-22-17-8-4-6-13-5-2-3-7-16(13)17/h2-12,24H,1H3,(H,27,28,29)/b23-22+.
What are the key properties of 6-hydroxy-4-methylsulfonyl-5-(naphthalen-1-yldiazenyl)naphthalene-2-sulfonic acid?
6-hydroxy-4-methylsulfonyl-5-(naphthalen-1-yldiazenyl)naphthalene-2-sulfonic acid has a molecular weight of 456.50 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methylsulfonyl-5-(naphthalen-1-yldiazenyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 143879514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).