3-[[4-[[4-[(3-formyloxy-4-hydroxyphenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid

C26H20N6O7S — CID 153494430

IUPAC3-[[4-[[4-[(3-formyloxy-4-hydroxyphenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid
SMILESO=COc1cc(/N=N/c2ccc(NC(=O)Nc3ccc(/N=N/c4cccc(S(=O)(=O)O)c4)cc3)cc2)ccc1O
InChIInChI=1S/C26H20N6O7S/c33-16-39-25-15-22(12-13-24(25)34)32-30-20-10-6-18(7-11-20)28-26(35)27-17-4-8-19(9-5-17)29-31-21-2-1-3-23(14-21)40(36,37)38/h1-16,34H,(H2,27,28,35)(H,36,37,38)/b31-29+,32-30+
InChIKeyZWIGWKHFFKUEMG-JWTBXLROSA-N
MW560.55 g/mol
LogP6.65
Rot. Bonds9

About 3-[[4-[[4-[(3-formyloxy-4-hydroxyphenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid

3-[[4-[[4-[(3-formyloxy-4-hydroxyphenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid (PubChem CID 153494430) has the molecular formula C26H20N6O7S and a molecular weight of 560.55 g/mol. Its IUPAC name is 3-[[4-[[4-[(3-formyloxy-4-hydroxyphenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[4-[[4-[(3-formyloxy-4-hydroxyphenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid
PubChem CID153494430
Molecular FormulaC26H20N6O7S
Molecular Weight560.55 g/mol
Exact Mass560.11
IUPAC Name3-[[4-[[4-[(3-formyloxy-4-hydroxyphenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid
SMILESO=COc1cc(/N=N/c2ccc(NC(=O)Nc3ccc(/N=N/c4cccc(S(=O)(=O)O)c4)cc3)cc2)ccc1O
InChIInChI=1S/C26H20N6O7S/c33-16-39-25-15-22(12-13-24(25)34)32-30-20-10-6-18(7-11-20)28-26(35)27-17-4-8-19(9-5-17)29-31-21-2-1-3-23(14-21)40(36,37)38/h1-16,34H,(H2,27,28,35)(H,36,37,38)/b31-29+,32-30+
InChIKeyZWIGWKHFFKUEMG-JWTBXLROSA-N
XLogP6.65
TPSA191.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.55
LogP ≤ 56.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[4-[[4-[(3-formyloxy-4-hydroxyphenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid with MolForge

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Related Compounds

CID 170844913
CID 170844913
3-[[3-methoxy-4-[[2-methoxy-4-[[3-(trihydroxy-λ4-sulfanyl)phenyl]diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid
CID 21339241
3-[[4-[[3-[hydroxy(methoxy)phosphoryl]phenyl]carbamoylamino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 89075738
CID 170841644
CID 170841644
CID 170854418
CID 170854418
3-[[4-[(4-aminobenzoyl)amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586570
3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586510
3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid
CID 108869199
2-amino-5-[(3-sulfophenyl)diazenyl]benzoic acid
CID 22706692
sodium;2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;3-[[3-methoxy-4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid
CID 119057892
3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]benzenesulfonic acid
CID 101369101
CID 137190326
CID 137190326

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[(3-formyloxy-4-hydroxyphenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 3-[[4-[[4-[(3-formyloxy-4-hydroxyphenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid (CID 153494430) is 3-[[4-[[4-[(3-formyloxy-4-hydroxyphenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 3-[[4-[[4-[(3-formyloxy-4-hydroxyphenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 3-[[4-[[4-[(3-formyloxy-4-hydroxyphenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid is O=COc1cc(/N=N/c2ccc(NC(=O)Nc3ccc(/N=N/c4cccc(S(=O)(=O)O)c4)cc3)cc2)ccc1O.
What is the InChIKey of 3-[[4-[[4-[(3-formyloxy-4-hydroxyphenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid?
The InChIKey is ZWIGWKHFFKUEMG-JWTBXLROSA-N. The full InChI is InChI=1S/C26H20N6O7S/c33-16-39-25-15-22(12-13-24(25)34)32-30-20-10-6-18(7-11-20)28-26(35)27-17-4-8-19(9-5-17)29-31-21-2-1-3-23(14-21)40(36,37)38/h1-16,34H,(H2,27,28,35)(H,36,37,38)/b31-29+,32-30+.
What are the key properties of 3-[[4-[[4-[(3-formyloxy-4-hydroxyphenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid?
3-[[4-[[4-[(3-formyloxy-4-hydroxyphenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 560.55 g/mol, XLogP of 6.65, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[(3-formyloxy-4-hydroxyphenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 153494430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).