8-anilino-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid

C24H21N3O9S3 — CID 170552216

IUPAC8-anilino-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
SMILESO=S(=O)(O)OCCS(=O)(=O)c1ccc(/N=N/c2ccc3cccc(S(=O)(=O)O)c3c2Nc2ccccc2)cc1
InChIInChI=1S/C24H21N3O9S3/c28-37(29,16-15-36-39(33,34)35)20-12-10-19(11-13-20)26-27-21-14-9-17-5-4-8-22(38(30,31)32)23(17)24(21)25-18-6-2-1-3-7-18/h1-14,25H,15-16H2,(H,30,31,32)(H,33,34,35)/b27-26+
InChIKeyICLCJSGPURLRLI-CYYJNZCTSA-N
MW591.65 g/mol
LogP4.84
Rot. Bonds10

About 8-anilino-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid

8-anilino-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 170552216) has the molecular formula C24H21N3O9S3 and a molecular weight of 591.65 g/mol. Its IUPAC name is 8-anilino-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name8-anilino-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
PubChem CID170552216
Molecular FormulaC24H21N3O9S3
Molecular Weight591.65 g/mol
Exact Mass591.04
IUPAC Name8-anilino-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
SMILESO=S(=O)(O)OCCS(=O)(=O)c1ccc(/N=N/c2ccc3cccc(S(=O)(=O)O)c3c2Nc2ccccc2)cc1
InChIInChI=1S/C24H21N3O9S3/c28-37(29,16-15-36-39(33,34)35)20-12-10-19(11-13-20)26-27-21-14-9-17-5-4-8-22(38(30,31)32)23(17)24(21)25-18-6-2-1-3-7-18/h1-14,25H,15-16H2,(H,30,31,32)(H,33,34,35)/b27-26+
InChIKeyICLCJSGPURLRLI-CYYJNZCTSA-N
XLogP4.84
TPSA188.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.65
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

Analyze 8-anilino-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 20571632
2-[[2,6-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366322
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366408
tetrasodium;tetrakis(2-[4-[[8-amino-1-hydroxy-7-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]phenyl]sulfonylethyl sulfate)
CID 155657834
2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 89159905
4-amino-3-[[4-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid
CID 137006072
7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 89366402
4-amino-5-hydroxy-6-[(4-methylphenyl)diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide
CID 136503741
magnesium 8-anilinonaphthalene-1-sulfonic acid
CID 23615490
2-[[4-amino-2-(methylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366324
4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 137274565
4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 136607968

Frequently Asked Questions

What is the IUPAC name of 8-anilino-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 8-anilino-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid (CID 170552216) is 8-anilino-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 8-anilino-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 8-anilino-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid is O=S(=O)(O)OCCS(=O)(=O)c1ccc(/N=N/c2ccc3cccc(S(=O)(=O)O)c3c2Nc2ccccc2)cc1.
What is the InChIKey of 8-anilino-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is ICLCJSGPURLRLI-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H21N3O9S3/c28-37(29,16-15-36-39(33,34)35)20-12-10-19(11-13-20)26-27-21-14-9-17-5-4-8-22(38(30,31)32)23(17)24(21)25-18-6-2-1-3-7-18/h1-14,25H,15-16H2,(H,30,31,32)(H,33,34,35)/b27-26+.
What are the key properties of 8-anilino-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid?
8-anilino-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 591.65 g/mol, XLogP of 4.84, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-anilino-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 170552216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).