5-[(4-amino-7-methylsulfonylnaphthalen-1-yl)diazenyl]-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

C27H21N5O8S3 — CID 88888496

IUPAC5-[(4-amino-7-methylsulfonylnaphthalen-1-yl)diazenyl]-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESCS(=O)(=O)c1ccc2c(N)ccc(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)c4cc(S(=O)(=O)O)ccc34)c2c1
InChIInChI=1S/C27H21N5O8S3/c1-41(33,34)18-6-8-20-22(14-18)26(11-10-24(20)28)32-31-25-12-13-27(23-15-19(43(38,39)40)7-9-21(23)25)30-29-16-2-4-17(5-3-16)42(35,36)37/h2-15H,28H2,1H3,(H,35,36,37)(H,38,39,40)/b30-29+,32-31+
InChIKeyJWNQQURLVUCLMV-PNBBGTCESA-N
MW639.69 g/mol
LogP6.30
Rot. Bonds7

About 5-[(4-amino-7-methylsulfonylnaphthalen-1-yl)diazenyl]-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

5-[(4-amino-7-methylsulfonylnaphthalen-1-yl)diazenyl]-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 88888496) has the molecular formula C27H21N5O8S3 and a molecular weight of 639.69 g/mol. Its IUPAC name is 5-[(4-amino-7-methylsulfonylnaphthalen-1-yl)diazenyl]-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-[(4-amino-7-methylsulfonylnaphthalen-1-yl)diazenyl]-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
PubChem CID88888496
Molecular FormulaC27H21N5O8S3
Molecular Weight639.69 g/mol
Exact Mass639.06
IUPAC Name5-[(4-amino-7-methylsulfonylnaphthalen-1-yl)diazenyl]-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESCS(=O)(=O)c1ccc2c(N)ccc(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)c4cc(S(=O)(=O)O)ccc34)c2c1
InChIInChI=1S/C27H21N5O8S3/c1-41(33,34)18-6-8-20-22(14-18)26(11-10-24(20)28)32-31-25-12-13-27(23-15-19(43(38,39)40)7-9-21(23)25)30-29-16-2-4-17(5-3-16)42(35,36)37/h2-15H,28H2,1H3,(H,35,36,37)(H,38,39,40)/b30-29+,32-31+
InChIKeyJWNQQURLVUCLMV-PNBBGTCESA-N
XLogP6.30
TPSA218.34 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.69
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 170961674
5-amino-8-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87411050
8-amino-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87409528
5-amino-8-[[4-[(Z)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 125125346
5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 10010342
4-[(8-amino-2-methylquinolin-5-yl)diazenyl]benzenesulfonic acid
CID 141240071
sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 54599676
disodium;8-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-5-aminonaphthalene-2-sulfonate
CID 21118095
2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 89345714
5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
CID 88888450
5-amino-8-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 171716520
CID 170845569
CID 170845569

Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-7-methylsulfonylnaphthalen-1-yl)diazenyl]-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 5-[(4-amino-7-methylsulfonylnaphthalen-1-yl)diazenyl]-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (CID 88888496) is 5-[(4-amino-7-methylsulfonylnaphthalen-1-yl)diazenyl]-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 5-[(4-amino-7-methylsulfonylnaphthalen-1-yl)diazenyl]-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 5-[(4-amino-7-methylsulfonylnaphthalen-1-yl)diazenyl]-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is CS(=O)(=O)c1ccc2c(N)ccc(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)c4cc(S(=O)(=O)O)ccc34)c2c1.
What is the InChIKey of 5-[(4-amino-7-methylsulfonylnaphthalen-1-yl)diazenyl]-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is JWNQQURLVUCLMV-PNBBGTCESA-N. The full InChI is InChI=1S/C27H21N5O8S3/c1-41(33,34)18-6-8-20-22(14-18)26(11-10-24(20)28)32-31-25-12-13-27(23-15-19(43(38,39)40)7-9-21(23)25)30-29-16-2-4-17(5-3-16)42(35,36)37/h2-15H,28H2,1H3,(H,35,36,37)(H,38,39,40)/b30-29+,32-31+.
What are the key properties of 5-[(4-amino-7-methylsulfonylnaphthalen-1-yl)diazenyl]-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
5-[(4-amino-7-methylsulfonylnaphthalen-1-yl)diazenyl]-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 639.69 g/mol, XLogP of 6.30, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-7-methylsulfonylnaphthalen-1-yl)diazenyl]-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 88888496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).