diethyl 2-[2-(benzenesulfonyl)-2-bromo-1-phenylethylidene]propanedioate

C21H21BrO6S — CID 10600803

IUPACdiethyl 2-[2-(benzenesulfonyl)-2-bromo-1-phenylethylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(c1ccccc1)C(Br)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21BrO6S/c1-3-27-20(23)18(21(24)28-4-2)17(15-11-7-5-8-12-15)19(22)29(25,26)16-13-9-6-10-14-16/h5-14,19H,3-4H2,1-2H3
InChIKeyKRECQNDIWKJFLC-UHFFFAOYSA-N
MW481.36 g/mol
LogP3.76
Rot. Bonds8

About diethyl 2-[2-(benzenesulfonyl)-2-bromo-1-phenylethylidene]propanedioate

diethyl 2-[2-(benzenesulfonyl)-2-bromo-1-phenylethylidene]propanedioate (PubChem CID 10600803) has the molecular formula C21H21BrO6S and a molecular weight of 481.36 g/mol. Its IUPAC name is diethyl 2-[2-(benzenesulfonyl)-2-bromo-1-phenylethylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(benzenesulfonyl)-2-bromo-1-phenylethylidene]propanedioate
PubChem CID10600803
Molecular FormulaC21H21BrO6S
Molecular Weight481.36 g/mol
Exact Mass480.02
IUPAC Namediethyl 2-[2-(benzenesulfonyl)-2-bromo-1-phenylethylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(c1ccccc1)C(Br)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21BrO6S/c1-3-27-20(23)18(21(24)28-4-2)17(15-11-7-5-8-12-15)19(22)29(25,26)16-13-9-6-10-14-16/h5-14,19H,3-4H2,1-2H3
InChIKeyKRECQNDIWKJFLC-UHFFFAOYSA-N
XLogP3.76
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.36
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-amino-3-(4-methylsulfonylphenyl)-2-phenylprop-2-enoate
CID 142816161
ethyl 2-oxo-2-phenylacetate
CID 15349
diethyl 2-[phenyl(trifluoromethylsulfonyloxy)methylidene]propanedioate
CID 10810735
ethyl 2-(benzenesulfonyl)-3-(4-bromophenyl)-3-oxopropanoate
CID 141375236
ethyl 2-(4-bromophenyl)sulfonyl-3-oxo-3-phenylpropanoate
CID 141375237
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl 2-benzoyl-3-ethoxybut-2-enoate
CID 54223445
ethyl 2,3-diphenylbut-2-enoate
CID 175493323
ethyl 3,3-dichloro-2-phenylprop-2-enoate
CID 121217995
ethyl 3-phenyl-2,3-bis(sulfanyl)prop-2-enoate
CID 72543001
ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate
CID 11186213

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(benzenesulfonyl)-2-bromo-1-phenylethylidene]propanedioate?
The IUPAC name of diethyl 2-[2-(benzenesulfonyl)-2-bromo-1-phenylethylidene]propanedioate (CID 10600803) is diethyl 2-[2-(benzenesulfonyl)-2-bromo-1-phenylethylidene]propanedioate.
What is the SMILES notation for diethyl 2-[2-(benzenesulfonyl)-2-bromo-1-phenylethylidene]propanedioate?
The canonical SMILES for diethyl 2-[2-(benzenesulfonyl)-2-bromo-1-phenylethylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C(c1ccccc1)C(Br)S(=O)(=O)c1ccccc1.
What is the InChIKey of diethyl 2-[2-(benzenesulfonyl)-2-bromo-1-phenylethylidene]propanedioate?
The InChIKey is KRECQNDIWKJFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrO6S/c1-3-27-20(23)18(21(24)28-4-2)17(15-11-7-5-8-12-15)19(22)29(25,26)16-13-9-6-10-14-16/h5-14,19H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[2-(benzenesulfonyl)-2-bromo-1-phenylethylidene]propanedioate?
diethyl 2-[2-(benzenesulfonyl)-2-bromo-1-phenylethylidene]propanedioate has a molecular weight of 481.36 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(benzenesulfonyl)-2-bromo-1-phenylethylidene]propanedioate is sourced from PubChem (CID 10600803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).