4-[(4-hydroxy-13-oxo-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-3-yl)diazenyl]benzenesulfonic acid

C25H14N2O6S — CID 135818738

IUPAC4-[(4-hydroxy-13-oxo-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-3-yl)diazenyl]benzenesulfonic acid
SMILESO=C1c2ccccc2-c2c3c1cccc3cc1oc(O)c(/N=N/c3ccc(S(=O)(=O)O)cc3)c21
InChIInChI=1S/C25H14N2O6S/c28-24-17-6-2-1-5-16(17)21-20-13(4-3-7-18(20)24)12-19-22(21)23(25(29)33-19)27-26-14-8-10-15(11-9-14)34(30,31)32/h1-12,29H,(H,30,31,32)/b27-26+
InChIKeyXSRHJWJGPSAOIA-CYYJNZCTSA-N
MW470.46 g/mol
LogP6.17
Rot. Bonds3

About 4-[(4-hydroxy-13-oxo-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-3-yl)diazenyl]benzenesulfonic acid

4-[(4-hydroxy-13-oxo-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-3-yl)diazenyl]benzenesulfonic acid (PubChem CID 135818738) has the molecular formula C25H14N2O6S and a molecular weight of 470.46 g/mol. Its IUPAC name is 4-[(4-hydroxy-13-oxo-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-3-yl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-13-oxo-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-3-yl)diazenyl]benzenesulfonic acid
PubChem CID135818738
Molecular FormulaC25H14N2O6S
Molecular Weight470.46 g/mol
Exact Mass470.06
IUPAC Name4-[(4-hydroxy-13-oxo-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-3-yl)diazenyl]benzenesulfonic acid
SMILESO=C1c2ccccc2-c2c3c1cccc3cc1oc(O)c(/N=N/c3ccc(S(=O)(=O)O)cc3)c21
InChIInChI=1S/C25H14N2O6S/c28-24-17-6-2-1-5-16(17)21-20-13(4-3-7-18(20)24)12-19-22(21)23(25(29)33-19)27-26-14-8-10-15(11-9-14)34(30,31)32/h1-12,29H,(H,30,31,32)/b27-26+
InChIKeyXSRHJWJGPSAOIA-CYYJNZCTSA-N
XLogP6.17
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.46
LogP ≤ 56.17
H-Bond Donors ≤ 52
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'}

Analyze 4-[(4-hydroxy-13-oxo-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-3-yl)diazenyl]benzenesulfonic acid with MolForge

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Related Compounds

4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one
CID 135818739
3-[(3,5-dinitrophenyl)diazenyl]-4-hydroxy-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one
CID 135818740
CID 170843851
CID 170843851
4-hydroxy-1-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136829722
2-chloro-1-hydroxybenzo[b]phenalen-7-one
CID 139691775
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
CID 170845110
CID 170845110
2-bromo-7-oxobenzo[a]phenalene-1-carboxylic acid
CID 154092987
CID 156592425
CID 156592425
CID 137221871
CID 137221871
5,6-dihydroxybenzo[a]phenalen-7-one
CID 90474033
1,2-dichlorobenzo[b]phenalen-7-one
CID 20841807

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-13-oxo-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-3-yl)diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[(4-hydroxy-13-oxo-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-3-yl)diazenyl]benzenesulfonic acid (CID 135818738) is 4-[(4-hydroxy-13-oxo-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-3-yl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(4-hydroxy-13-oxo-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-3-yl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[(4-hydroxy-13-oxo-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-3-yl)diazenyl]benzenesulfonic acid is O=C1c2ccccc2-c2c3c1cccc3cc1oc(O)c(/N=N/c3ccc(S(=O)(=O)O)cc3)c21.
What is the InChIKey of 4-[(4-hydroxy-13-oxo-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-3-yl)diazenyl]benzenesulfonic acid?
The InChIKey is XSRHJWJGPSAOIA-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H14N2O6S/c28-24-17-6-2-1-5-16(17)21-20-13(4-3-7-18(20)24)12-19-22(21)23(25(29)33-19)27-26-14-8-10-15(11-9-14)34(30,31)32/h1-12,29H,(H,30,31,32)/b27-26+.
What are the key properties of 4-[(4-hydroxy-13-oxo-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-3-yl)diazenyl]benzenesulfonic acid?
4-[(4-hydroxy-13-oxo-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-3-yl)diazenyl]benzenesulfonic acid has a molecular weight of 470.46 g/mol, XLogP of 6.17, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-13-oxo-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-3-yl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 135818738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).