2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid

C20H19N3O9S3 — CID 20571632

IUPAC2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
SMILESO=S(=O)(O)OCCS(=O)(=O)c1ccc(S(=O)(=O)O)c(/N=N/c2ccc(Nc3ccccc3)cc2)c1
InChIInChI=1S/C20H19N3O9S3/c24-33(25,13-12-32-35(29,30)31)18-10-11-20(34(26,27)28)19(14-18)23-22-17-8-6-16(7-9-17)21-15-4-2-1-3-5-15/h1-11,14,21H,12-13H2,(H,26,27,28)(H,29,30,31)/b23-22+
InChIKeyIBSJOTCDRAHLRF-GHVJWSGMSA-N
MW541.59 g/mol
LogP3.69
Rot. Bonds10

About 2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid

2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid (PubChem CID 20571632) has the molecular formula C20H19N3O9S3 and a molecular weight of 541.59 g/mol. Its IUPAC name is 2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
PubChem CID20571632
Molecular FormulaC20H19N3O9S3
Molecular Weight541.59 g/mol
Exact Mass541.03
IUPAC Name2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
SMILESO=S(=O)(O)OCCS(=O)(=O)c1ccc(S(=O)(=O)O)c(/N=N/c2ccc(Nc3ccccc3)cc2)c1
InChIInChI=1S/C20H19N3O9S3/c24-33(25,13-12-32-35(29,30)31)18-10-11-20(34(26,27)28)19(14-18)23-22-17-8-6-16(7-9-17)21-15-4-2-1-3-5-15/h1-11,14,21H,12-13H2,(H,26,27,28)(H,29,30,31)/b23-22+
InChIKeyIBSJOTCDRAHLRF-GHVJWSGMSA-N
XLogP3.69
TPSA188.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 53.69
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'}

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Related Compounds

8-anilino-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 170552216
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid
CID 89366239
1-amino-4-[[2-sulfo-5-[[4-(3-sulfoanilino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 23399267
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366408
2-[[2,6-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366322
2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 89159905
2-[[2-hydroxy-4,6-dioxo-3,5-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 173498219
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
2-[[4-(dimethylamino)phenyl]diazenyl]-4-(2-sulfooxyethylsulfonyl)benzoic acid
CID 21429677
2-[[2,4-diamino-5-[(2-sulfophenyl)diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366241
2-[[4-amino-2-(methylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366324
4-acetamido-2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 89366390

Frequently Asked Questions

What is the IUPAC name of 2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid?
The IUPAC name of 2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid (CID 20571632) is 2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid.
What is the SMILES notation for 2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid?
The canonical SMILES for 2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid is O=S(=O)(O)OCCS(=O)(=O)c1ccc(S(=O)(=O)O)c(/N=N/c2ccc(Nc3ccccc3)cc2)c1.
What is the InChIKey of 2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid?
The InChIKey is IBSJOTCDRAHLRF-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H19N3O9S3/c24-33(25,13-12-32-35(29,30)31)18-10-11-20(34(26,27)28)19(14-18)23-22-17-8-6-16(7-9-17)21-15-4-2-1-3-5-15/h1-11,14,21H,12-13H2,(H,26,27,28)(H,29,30,31)/b23-22+.
What are the key properties of 2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid?
2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid has a molecular weight of 541.59 g/mol, XLogP of 3.69, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid is sourced from PubChem (CID 20571632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).