4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

C16H12N2O11S3 — CID 163411937

IUPAC4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1ccc(O)c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)c1
InChIInChI=1S/C16H12N2O11S3/c19-13-4-2-10(31(24,25)26)7-12(13)17-18-15-14(32(27,28)29)6-8-5-9(30(21,22)23)1-3-11(8)16(15)20/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29)/b18-17+
InChIKeyABFTZYUBVFRMLB-ISLYRVAYSA-N
MW504.48 g/mol
LogP2.41
Rot. Bonds5

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

4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 163411937) has the molecular formula C16H12N2O11S3 and a molecular weight of 504.48 g/mol. Its IUPAC name is 4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
PubChem CID163411937
Molecular FormulaC16H12N2O11S3
Molecular Weight504.48 g/mol
Exact Mass503.96
IUPAC Name4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
SMILESO=S(=O)(O)c1ccc(O)c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)c1
InChIInChI=1S/C16H12N2O11S3/c19-13-4-2-10(31(24,25)26)7-12(13)17-18-15-14(32(27,28)29)6-8-5-9(30(21,22)23)1-3-11(8)16(15)20/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29)/b18-17+
InChIKeyABFTZYUBVFRMLB-ISLYRVAYSA-N
XLogP2.41
TPSA228.29 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 52.41
H-Bond Donors ≤ 55
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

4-[(5-chloro-2-hydroxyphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136857527
3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135966889
2-NITROSO-1-NAPHTHOL-3,6-DISULFONIC ACID, DISODIUM SALT
CID 126959684
5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136640610
tetrasodium;7-[[4-chloro-6-[[6-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid;copper
CID 170841020
disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 137140608
4-hydroxy-7-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methoxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136756806
disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 136882093
N-[8-hydroxy-7-[[2-hydroxy-4-[3-hydroxy-4-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]ethanimidic acid
CID 170854214
CID 137180855
CID 137180855
7-amino-4-hydroxy-3-[(4-methyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid
CID 137082020
4-hydroxy-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 3022428

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
The IUPAC name of 4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid (CID 163411937) is 4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is O=S(=O)(O)c1ccc(O)c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)c1.
What is the InChIKey of 4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
The InChIKey is ABFTZYUBVFRMLB-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H12N2O11S3/c19-13-4-2-10(31(24,25)26)7-12(13)17-18-15-14(32(27,28)29)6-8-5-9(30(21,22)23)1-3-11(8)16(15)20/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29)/b18-17+.
What are the key properties of 4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 504.48 g/mol, XLogP of 2.41, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 163411937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).