4-[[1-(4-chlorophenyl)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]diazenyl]benzenesulfonic acid

C16H13ClN2O6S — CID 148550264

IUPAC4-[[1-(4-chlorophenyl)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]diazenyl]benzenesulfonic acid
SMILESCOC(=O)C(/N=N/c1ccc(S(=O)(=O)O)cc1)=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O6S/c1-25-16(21)14(15(20)10-2-4-11(17)5-3-10)19-18-12-6-8-13(9-7-12)26(22,23)24/h2-9,20H,1H3,(H,22,23,24)/b15-14?,19-18+
InChIKeyGEJKLVWQYPTIEL-RZXRJBBISA-N
MW396.81 g/mol
LogP3.77
Rot. Bonds5

About 4-[[1-(4-chlorophenyl)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]diazenyl]benzenesulfonic acid

4-[[1-(4-chlorophenyl)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]diazenyl]benzenesulfonic acid (PubChem CID 148550264) has the molecular formula C16H13ClN2O6S and a molecular weight of 396.81 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]diazenyl]benzenesulfonic acid
PubChem CID148550264
Molecular FormulaC16H13ClN2O6S
Molecular Weight396.81 g/mol
Exact Mass396.02
IUPAC Name4-[[1-(4-chlorophenyl)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]diazenyl]benzenesulfonic acid
SMILESCOC(=O)C(/N=N/c1ccc(S(=O)(=O)O)cc1)=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O6S/c1-25-16(21)14(15(20)10-2-4-11(17)5-3-10)19-18-12-6-8-13(9-7-12)26(22,23)24/h2-9,20H,1H3,(H,22,23,24)/b15-14?,19-18+
InChIKeyGEJKLVWQYPTIEL-RZXRJBBISA-N
XLogP3.77
TPSA125.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-chlorophenyl)-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-2-oxobut-3-enoate
CID 152771285
benzene;4-chlorobenzenesulfonic acid
CID 159988924
cadmium;4-chlorobenzenesulfonic acid
CID 54603804
(E)-2-[(4-chlorophenyl)diazenyl]-3-hydroxy-N-methylbut-2-enamide
CID 137179746
4-chlorobenzenesulfonic acid;methylsulfanylmethane
CID 175442785
4-chlorobenzenesulfonic acid;hydrazine
CID 157127100
4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide
CID 135841430
ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135583221
methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate
CID 135448457
4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]but-3-en-2-one
CID 135432570
4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
CID 54536632
3-[(4-chlorobenzoyl)amino]-4-methoxybenzenesulfonic acid
CID 139946873

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[[1-(4-chlorophenyl)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]diazenyl]benzenesulfonic acid (CID 148550264) is 4-[[1-(4-chlorophenyl)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[[1-(4-chlorophenyl)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]diazenyl]benzenesulfonic acid is COC(=O)C(/N=N/c1ccc(S(=O)(=O)O)cc1)=C(O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[1-(4-chlorophenyl)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]diazenyl]benzenesulfonic acid?
The InChIKey is GEJKLVWQYPTIEL-RZXRJBBISA-N. The full InChI is InChI=1S/C16H13ClN2O6S/c1-25-16(21)14(15(20)10-2-4-11(17)5-3-10)19-18-12-6-8-13(9-7-12)26(22,23)24/h2-9,20H,1H3,(H,22,23,24)/b15-14?,19-18+.
What are the key properties of 4-[[1-(4-chlorophenyl)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]diazenyl]benzenesulfonic acid?
4-[[1-(4-chlorophenyl)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]diazenyl]benzenesulfonic acid has a molecular weight of 396.81 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 148550264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).