[4-[(4-benzoyloxyphenyl)sulfonyl-diazomethyl]sulfonylphenyl] benzoate

C27H18N2O8S2 — CID 22460302

IUPAC[4-[(4-benzoyloxyphenyl)sulfonyl-diazomethyl]sulfonylphenyl] benzoate
SMILES[N-]=[N+]=C(S(=O)(=O)c1ccc(OC(=O)c2ccccc2)cc1)S(=O)(=O)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H18N2O8S2/c28-29-27(38(32,33)23-15-11-21(12-16-23)36-25(30)19-7-3-1-4-8-19)39(34,35)24-17-13-22(14-18-24)37-26(31)20-9-5-2-6-10-20/h1-18H
InChIKeyXDAQICSCTIIJTC-UHFFFAOYSA-N
MW562.58 g/mol
LogP3.96
Rot. Bonds6

About [4-[(4-benzoyloxyphenyl)sulfonyl-diazomethyl]sulfonylphenyl] benzoate

[4-[(4-benzoyloxyphenyl)sulfonyl-diazomethyl]sulfonylphenyl] benzoate (PubChem CID 22460302) has the molecular formula C27H18N2O8S2 and a molecular weight of 562.58 g/mol. Its IUPAC name is [4-[(4-benzoyloxyphenyl)sulfonyl-diazomethyl]sulfonylphenyl] benzoate.

Molecular Properties

Compound Name[4-[(4-benzoyloxyphenyl)sulfonyl-diazomethyl]sulfonylphenyl] benzoate
PubChem CID22460302
Molecular FormulaC27H18N2O8S2
Molecular Weight562.58 g/mol
Exact Mass562.05
IUPAC Name[4-[(4-benzoyloxyphenyl)sulfonyl-diazomethyl]sulfonylphenyl] benzoate
SMILES[N-]=[N+]=C(S(=O)(=O)c1ccc(OC(=O)c2ccccc2)cc1)S(=O)(=O)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H18N2O8S2/c28-29-27(38(32,33)23-15-11-21(12-16-23)36-25(30)19-7-3-1-4-8-19)39(34,35)24-17-13-22(14-18-24)37-26(31)20-9-5-2-6-10-20/h1-18H
InChIKeyXDAQICSCTIIJTC-UHFFFAOYSA-N
XLogP3.96
TPSA157.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.58
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl benzoate;sulfuryl dichloride
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[4-(N-(4-benzoyloxyphenyl)anilino)phenyl] benzoate
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[4-(4-anilinoanilino)phenyl] benzoate
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(4-benzoylphenyl) 4-(diethylsulfamoyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [4-[(4-benzoyloxyphenyl)sulfonyl-diazomethyl]sulfonylphenyl] benzoate?
The IUPAC name of [4-[(4-benzoyloxyphenyl)sulfonyl-diazomethyl]sulfonylphenyl] benzoate (CID 22460302) is [4-[(4-benzoyloxyphenyl)sulfonyl-diazomethyl]sulfonylphenyl] benzoate.
What is the SMILES notation for [4-[(4-benzoyloxyphenyl)sulfonyl-diazomethyl]sulfonylphenyl] benzoate?
The canonical SMILES for [4-[(4-benzoyloxyphenyl)sulfonyl-diazomethyl]sulfonylphenyl] benzoate is [N-]=[N+]=C(S(=O)(=O)c1ccc(OC(=O)c2ccccc2)cc1)S(=O)(=O)c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(4-benzoyloxyphenyl)sulfonyl-diazomethyl]sulfonylphenyl] benzoate?
The InChIKey is XDAQICSCTIIJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O8S2/c28-29-27(38(32,33)23-15-11-21(12-16-23)36-25(30)19-7-3-1-4-8-19)39(34,35)24-17-13-22(14-18-24)37-26(31)20-9-5-2-6-10-20/h1-18H.
What are the key properties of [4-[(4-benzoyloxyphenyl)sulfonyl-diazomethyl]sulfonylphenyl] benzoate?
[4-[(4-benzoyloxyphenyl)sulfonyl-diazomethyl]sulfonylphenyl] benzoate has a molecular weight of 562.58 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-benzoyloxyphenyl)sulfonyl-diazomethyl]sulfonylphenyl] benzoate is sourced from PubChem (CID 22460302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).