3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

C16H13N3O10S3 — CID 135966889

IUPAC3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESNc1ccc(S(=O)(=O)O)c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)c1
InChIInChI=1S/C16H13N3O10S3/c17-9-1-4-13(31(24,25)26)12(7-9)18-19-15-14(32(27,28)29)6-8-5-10(30(21,22)23)2-3-11(8)16(15)20/h1-7,20H,17H2,(H,21,22,23)(H,24,25,26)(H,27,28,29)/b19-18+
InChIKeyWMQLDBAKTKVFEM-VHEBQXMUSA-N
MW503.49 g/mol
LogP2.28
Rot. Bonds5

About 3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 135966889) has the molecular formula C16H13N3O10S3 and a molecular weight of 503.49 g/mol. Its IUPAC name is 3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID135966889
Molecular FormulaC16H13N3O10S3
Molecular Weight503.49 g/mol
Exact Mass502.98
IUPAC Name3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESNc1ccc(S(=O)(=O)O)c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)c1
InChIInChI=1S/C16H13N3O10S3/c17-9-1-4-13(31(24,25)26)12(7-9)18-19-15-14(32(27,28)29)6-8-5-10(30(21,22)23)2-3-11(8)16(15)20/h1-7,20H,17H2,(H,21,22,23)(H,24,25,26)(H,27,28,29)/b19-18+
InChIKeyWMQLDBAKTKVFEM-VHEBQXMUSA-N
XLogP2.28
TPSA234.08 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

CID 137180855
CID 137180855
4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 163411937
7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 137082020
7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136700319
2-NITROSO-1-NAPHTHOL-3,6-DISULFONIC ACID, DISODIUM SALT
CID 126959684
6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 4189029
3-[[4-[4-[(7-amino-2-hydroxynaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136814830
5-[[4-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137492459
6-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 165341644
7-amino-3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136880439
4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 136743149
7-amino-4-hydroxy-3-[[4-[4-[(4-hydroxy-2-sulfophenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 3544716

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 135966889) is 3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is Nc1ccc(S(=O)(=O)O)c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)c1.
What is the InChIKey of 3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is WMQLDBAKTKVFEM-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H13N3O10S3/c17-9-1-4-13(31(24,25)26)12(7-9)18-19-15-14(32(27,28)29)6-8-5-10(30(21,22)23)2-3-11(8)16(15)20/h1-7,20H,17H2,(H,21,22,23)(H,24,25,26)(H,27,28,29)/b19-18+.
What are the key properties of 3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?
3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 503.49 g/mol, XLogP of 2.28, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 135966889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).