4-hydroxy-3-[(10-hydroxy-5-methyl-10-oxophenophosphazinin-2-yl)diazenyl]naphthalene-1-sulfonic acid

C23H18N3O6PS — CID 136784500

IUPAC4-hydroxy-3-[(10-hydroxy-5-methyl-10-oxophenophosphazinin-2-yl)diazenyl]naphthalene-1-sulfonic acid
SMILESCN1c2ccccc2P(=O)(O)c2cc(/N=N/c3cc(S(=O)(=O)O)c4ccccc4c3O)ccc21
InChIInChI=1S/C23H18N3O6PS/c1-26-18-8-4-5-9-20(18)33(28,29)21-12-14(10-11-19(21)26)24-25-17-13-22(34(30,31)32)15-6-2-3-7-16(15)23(17)27/h2-13,27H,1H3,(H,28,29)(H,30,31,32)/b25-24+
InChIKeyJOLHLORCWZECCE-OCOZRVBESA-N
MW495.45 g/mol
LogP4.51
Rot. Bonds3

About 4-hydroxy-3-[(10-hydroxy-5-methyl-10-oxophenophosphazinin-2-yl)diazenyl]naphthalene-1-sulfonic acid

4-hydroxy-3-[(10-hydroxy-5-methyl-10-oxophenophosphazinin-2-yl)diazenyl]naphthalene-1-sulfonic acid (PubChem CID 136784500) has the molecular formula C23H18N3O6PS and a molecular weight of 495.45 g/mol. Its IUPAC name is 4-hydroxy-3-[(10-hydroxy-5-methyl-10-oxophenophosphazinin-2-yl)diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-[(10-hydroxy-5-methyl-10-oxophenophosphazinin-2-yl)diazenyl]naphthalene-1-sulfonic acid
PubChem CID136784500
Molecular FormulaC23H18N3O6PS
Molecular Weight495.45 g/mol
Exact Mass495.07
IUPAC Name4-hydroxy-3-[(10-hydroxy-5-methyl-10-oxophenophosphazinin-2-yl)diazenyl]naphthalene-1-sulfonic acid
SMILESCN1c2ccccc2P(=O)(O)c2cc(/N=N/c3cc(S(=O)(=O)O)c4ccccc4c3O)ccc21
InChIInChI=1S/C23H18N3O6PS/c1-26-18-8-4-5-9-20(18)33(28,29)21-12-14(10-11-19(21)26)24-25-17-13-22(34(30,31)32)15-6-2-3-7-16(15)23(17)27/h2-13,27H,1H3,(H,28,29)(H,30,31,32)/b25-24+
InChIKeyJOLHLORCWZECCE-OCOZRVBESA-N
XLogP4.51
TPSA139.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 54.51
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640607
3-[[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 136714819
4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 22137
4-hydroxy-3-[[4-[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
CID 136694696
2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(5-sulfino-2-sulfophenyl)diazenyl]benzoic acid
CID 136613898
3-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]diazenyl]-5-methyl-2-sulfophenyl]-2-methyl-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 165360336
3-[[4-[3-ethoxy-4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 136714850
2-[1,8-dihydroxy-7-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4,5-disulfonaphthalen-2-yl]acetic acid
CID 136912199
4-amino-3-[[4-[2-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]ethynyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 2750502
4-hydroxy-3-[(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)diazenyl]naphthalene-1-sulfonic acid
CID 135794649
4-[(4-hydroxy-3-propan-2-ylphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 135600701
5-phenyldiazenylbenzene-1,2,3,4-tetrasulfonic acid
CID 178182870

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(10-hydroxy-5-methyl-10-oxophenophosphazinin-2-yl)diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 4-hydroxy-3-[(10-hydroxy-5-methyl-10-oxophenophosphazinin-2-yl)diazenyl]naphthalene-1-sulfonic acid (CID 136784500) is 4-hydroxy-3-[(10-hydroxy-5-methyl-10-oxophenophosphazinin-2-yl)diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-hydroxy-3-[(10-hydroxy-5-methyl-10-oxophenophosphazinin-2-yl)diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 4-hydroxy-3-[(10-hydroxy-5-methyl-10-oxophenophosphazinin-2-yl)diazenyl]naphthalene-1-sulfonic acid is CN1c2ccccc2P(=O)(O)c2cc(/N=N/c3cc(S(=O)(=O)O)c4ccccc4c3O)ccc21.
What is the InChIKey of 4-hydroxy-3-[(10-hydroxy-5-methyl-10-oxophenophosphazinin-2-yl)diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is JOLHLORCWZECCE-OCOZRVBESA-N. The full InChI is InChI=1S/C23H18N3O6PS/c1-26-18-8-4-5-9-20(18)33(28,29)21-12-14(10-11-19(21)26)24-25-17-13-22(34(30,31)32)15-6-2-3-7-16(15)23(17)27/h2-13,27H,1H3,(H,28,29)(H,30,31,32)/b25-24+.
What are the key properties of 4-hydroxy-3-[(10-hydroxy-5-methyl-10-oxophenophosphazinin-2-yl)diazenyl]naphthalene-1-sulfonic acid?
4-hydroxy-3-[(10-hydroxy-5-methyl-10-oxophenophosphazinin-2-yl)diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 495.45 g/mol, XLogP of 4.51, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(10-hydroxy-5-methyl-10-oxophenophosphazinin-2-yl)diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 136784500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).