2-(2-hydroxy-3-phenyldiazenyl-5-sulfophenyl)benzoic acid

C19H14N2O6S — CID 175871554

IUPAC2-(2-hydroxy-3-phenyldiazenyl-5-sulfophenyl)benzoic acid
SMILESO=C(O)c1ccccc1-c1cc(S(=O)(=O)O)cc(/N=N/c2ccccc2)c1O
InChIInChI=1S/C19H14N2O6S/c22-18-16(14-8-4-5-9-15(14)19(23)24)10-13(28(25,26)27)11-17(18)21-20-12-6-2-1-3-7-12/h1-11,22H,(H,23,24)(H,25,26,27)/b21-20+
InChIKeyCTVBGJKKOIKUKC-QZQOTICOSA-N
MW398.40 g/mol
LogP4.42
Rot. Bonds5

About 2-(2-hydroxy-3-phenyldiazenyl-5-sulfophenyl)benzoic acid

2-(2-hydroxy-3-phenyldiazenyl-5-sulfophenyl)benzoic acid (PubChem CID 175871554) has the molecular formula C19H14N2O6S and a molecular weight of 398.40 g/mol. Its IUPAC name is 2-(2-hydroxy-3-phenyldiazenyl-5-sulfophenyl)benzoic acid.

Molecular Properties

Compound Name2-(2-hydroxy-3-phenyldiazenyl-5-sulfophenyl)benzoic acid
PubChem CID175871554
Molecular FormulaC19H14N2O6S
Molecular Weight398.40 g/mol
Exact Mass398.06
IUPAC Name2-(2-hydroxy-3-phenyldiazenyl-5-sulfophenyl)benzoic acid
SMILESO=C(O)c1ccccc1-c1cc(S(=O)(=O)O)cc(/N=N/c2ccccc2)c1O
InChIInChI=1S/C19H14N2O6S/c22-18-16(14-8-4-5-9-15(14)19(23)24)10-13(28(25,26)27)11-17(18)21-20-12-6-2-1-3-7-12/h1-11,22H,(H,23,24)(H,25,26,27)/b21-20+
InChIKeyCTVBGJKKOIKUKC-QZQOTICOSA-N
XLogP4.42
TPSA136.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-[(4-ethenylphenyl)diazenyl]-2-hydroxy-5-sulfobenzoic acid
CID 136670891
2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640607
CID 137177090
CID 137177090
2-[[4-(4,6-dihydroxy-1,3,5-triazin-2-yl)-1-hydroxynaphthalen-2-yl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640593
5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid
CID 86059603
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
CID 170845739
CID 170845739
5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917462
5-phenyldiazenylbenzene-1,2,3,4-tetrasulfonic acid
CID 178182870
2-amino-5-[(3-sulfophenyl)diazenyl]benzoic acid
CID 22706692
4-phenyldiazenylbenzoic acid
CID 15276
benzenesulfonic acid;phthalic acid
CID 175224750

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-phenyldiazenyl-5-sulfophenyl)benzoic acid?
The IUPAC name of 2-(2-hydroxy-3-phenyldiazenyl-5-sulfophenyl)benzoic acid (CID 175871554) is 2-(2-hydroxy-3-phenyldiazenyl-5-sulfophenyl)benzoic acid.
What is the SMILES notation for 2-(2-hydroxy-3-phenyldiazenyl-5-sulfophenyl)benzoic acid?
The canonical SMILES for 2-(2-hydroxy-3-phenyldiazenyl-5-sulfophenyl)benzoic acid is O=C(O)c1ccccc1-c1cc(S(=O)(=O)O)cc(/N=N/c2ccccc2)c1O.
What is the InChIKey of 2-(2-hydroxy-3-phenyldiazenyl-5-sulfophenyl)benzoic acid?
The InChIKey is CTVBGJKKOIKUKC-QZQOTICOSA-N. The full InChI is InChI=1S/C19H14N2O6S/c22-18-16(14-8-4-5-9-15(14)19(23)24)10-13(28(25,26)27)11-17(18)21-20-12-6-2-1-3-7-12/h1-11,22H,(H,23,24)(H,25,26,27)/b21-20+.
What are the key properties of 2-(2-hydroxy-3-phenyldiazenyl-5-sulfophenyl)benzoic acid?
2-(2-hydroxy-3-phenyldiazenyl-5-sulfophenyl)benzoic acid has a molecular weight of 398.40 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-phenyldiazenyl-5-sulfophenyl)benzoic acid is sourced from PubChem (CID 175871554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).