2-hydroxy-5-[(4-methoxy-3-sulfophenyl)diazenyl]benzoic acid

C14H12N2O7S — CID 136736042

IUPAC2-hydroxy-5-[(4-methoxy-3-sulfophenyl)diazenyl]benzoic acid
SMILESCOc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1S(=O)(=O)O
InChIInChI=1S/C14H12N2O7S/c1-23-12-5-3-9(7-13(12)24(20,21)22)16-15-8-2-4-11(17)10(6-8)14(18)19/h2-7,17H,1H3,(H,18,19)(H,20,21,22)/b16-15+
InChIKeyWWWDIHMESOBJCX-FOCLMDBBSA-N
MW352.32 g/mol
LogP2.76
Rot. Bonds5

About 2-hydroxy-5-[(4-methoxy-3-sulfophenyl)diazenyl]benzoic acid

2-hydroxy-5-[(4-methoxy-3-sulfophenyl)diazenyl]benzoic acid (PubChem CID 136736042) has the molecular formula C14H12N2O7S and a molecular weight of 352.32 g/mol. Its IUPAC name is 2-hydroxy-5-[(4-methoxy-3-sulfophenyl)diazenyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(4-methoxy-3-sulfophenyl)diazenyl]benzoic acid
PubChem CID136736042
Molecular FormulaC14H12N2O7S
Molecular Weight352.32 g/mol
Exact Mass352.04
IUPAC Name2-hydroxy-5-[(4-methoxy-3-sulfophenyl)diazenyl]benzoic acid
SMILESCOc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1S(=O)(=O)O
InChIInChI=1S/C14H12N2O7S/c1-23-12-5-3-9(7-13(12)24(20,21)22)16-15-8-2-4-11(17)10(6-8)14(18)19/h2-7,17H,1H3,(H,18,19)(H,20,21,22)/b16-15+
InChIKeyWWWDIHMESOBJCX-FOCLMDBBSA-N
XLogP2.76
TPSA145.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

5-[[4-[(Z)-2-[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid
CID 170265359
4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 3746741
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917462
CID 170844942
CID 170844942
5-[[4-[2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 177409080
tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)
CID 157284696
2-hydroxy-5-[[4-[4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid
CID 136714766
CID 137241911
CID 137241911
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
CID 170844913
CID 170844913
CID 137177090
CID 137177090

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(4-methoxy-3-sulfophenyl)diazenyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(4-methoxy-3-sulfophenyl)diazenyl]benzoic acid (CID 136736042) is 2-hydroxy-5-[(4-methoxy-3-sulfophenyl)diazenyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(4-methoxy-3-sulfophenyl)diazenyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(4-methoxy-3-sulfophenyl)diazenyl]benzoic acid is COc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1S(=O)(=O)O.
What is the InChIKey of 2-hydroxy-5-[(4-methoxy-3-sulfophenyl)diazenyl]benzoic acid?
The InChIKey is WWWDIHMESOBJCX-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H12N2O7S/c1-23-12-5-3-9(7-13(12)24(20,21)22)16-15-8-2-4-11(17)10(6-8)14(18)19/h2-7,17H,1H3,(H,18,19)(H,20,21,22)/b16-15+.
What are the key properties of 2-hydroxy-5-[(4-methoxy-3-sulfophenyl)diazenyl]benzoic acid?
2-hydroxy-5-[(4-methoxy-3-sulfophenyl)diazenyl]benzoic acid has a molecular weight of 352.32 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(4-methoxy-3-sulfophenyl)diazenyl]benzoic acid is sourced from PubChem (CID 136736042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).