7-anilino-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

C22H17N3O7S2 — CID 136785066

IUPAC7-anilino-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc(/N=N/c2c(Nc3ccccc3)ccc3c(O)cc(S(=O)(=O)O)cc23)cc1
InChIInChI=1S/C22H17N3O7S2/c26-21-13-17(34(30,31)32)12-19-18(21)10-11-20(23-14-4-2-1-3-5-14)22(19)25-24-15-6-8-16(9-7-15)33(27,28)29/h1-13,23,26H,(H,27,28,29)(H,30,31,32)/b25-24+
InChIKeyHLYVDODYJDJWCN-OCOZRVBESA-N
MW499.53 g/mol
LogP5.20
Rot. Bonds6

About 7-anilino-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

7-anilino-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136785066) has the molecular formula C22H17N3O7S2 and a molecular weight of 499.53 g/mol. Its IUPAC name is 7-anilino-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-anilino-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
PubChem CID136785066
Molecular FormulaC22H17N3O7S2
Molecular Weight499.53 g/mol
Exact Mass499.05
IUPAC Name7-anilino-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc(/N=N/c2c(Nc3ccccc3)ccc3c(O)cc(S(=O)(=O)O)cc23)cc1
InChIInChI=1S/C22H17N3O7S2/c26-21-13-17(34(30,31)32)12-19-18(21)10-11-20(23-14-4-2-1-3-5-14)22(19)25-24-15-6-8-16(9-7-15)33(27,28)29/h1-13,23,26H,(H,27,28,29)(H,30,31,32)/b25-24+
InChIKeyHLYVDODYJDJWCN-OCOZRVBESA-N
XLogP5.20
TPSA165.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid
CID 139603980
4-hydroxy-1-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136829722
CID 170850429
CID 170850429
8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(5-hydroxynaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
CID 140963073
7-[[2,6-dihydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 135854012
CID 170843851
CID 170843851
7-amino-4-hydroxy-1-phenyldiazenylnaphthalene-2-sulfonic acid
CID 135819077
2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid
CID 135697795
3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 136917498
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2,6-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137280045
3-[(4-aminophenyl)diazenyl]-6-anilino-4-hydroxynaphthalene-2-sulfonic acid
CID 136917514
4-[[2,4-dihydroxy-3,5-bis[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 165363378

Frequently Asked Questions

What is the IUPAC name of 7-anilino-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 7-anilino-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (CID 136785066) is 7-anilino-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 7-anilino-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 7-anilino-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is O=S(=O)(O)c1ccc(/N=N/c2c(Nc3ccccc3)ccc3c(O)cc(S(=O)(=O)O)cc23)cc1.
What is the InChIKey of 7-anilino-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is HLYVDODYJDJWCN-OCOZRVBESA-N. The full InChI is InChI=1S/C22H17N3O7S2/c26-21-13-17(34(30,31)32)12-19-18(21)10-11-20(23-14-4-2-1-3-5-14)22(19)25-24-15-6-8-16(9-7-15)33(27,28)29/h1-13,23,26H,(H,27,28,29)(H,30,31,32)/b25-24+.
What are the key properties of 7-anilino-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
7-anilino-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 499.53 g/mol, XLogP of 5.20, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-anilino-4-hydroxy-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136785066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).