dimethyl 2-(benzenesulfonylmethyl)but-2-enedioate

C13H14O6S — CID 4095019

IUPACdimethyl 2-(benzenesulfonylmethyl)but-2-enedioate
SMILESCOC(=O)C=C(CS(=O)(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C13H14O6S/c1-18-12(14)8-10(13(15)19-2)9-20(16,17)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeySQBOUTLGRDKZNT-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.73
Rot. Bonds5

About dimethyl 2-(benzenesulfonylmethyl)but-2-enedioate

dimethyl 2-(benzenesulfonylmethyl)but-2-enedioate (PubChem CID 4095019) has the molecular formula C13H14O6S and a molecular weight of 298.32 g/mol. Its IUPAC name is dimethyl 2-(benzenesulfonylmethyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-(benzenesulfonylmethyl)but-2-enedioate
PubChem CID4095019
Molecular FormulaC13H14O6S
Molecular Weight298.32 g/mol
Exact Mass298.05
IUPAC Namedimethyl 2-(benzenesulfonylmethyl)but-2-enedioate
SMILESCOC(=O)C=C(CS(=O)(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C13H14O6S/c1-18-12(14)8-10(13(15)19-2)9-20(16,17)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeySQBOUTLGRDKZNT-UHFFFAOYSA-N
XLogP0.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(benzenesulfonyl)acetyl]amino]acetate
CID 17257191
2-(benzenesulfonyl)-N-hydroxyacetamide
CID 91245592
[(E)-3-bromo-2-methylprop-2-enyl]sulfonylbenzene
CID 11637643
methyl 2-(benzenesulfonylmethylsulfonyl)acetate
CID 15026753
dimethyl 2-phenylsulfanylbut-2-enedioate
CID 15490675
2-(benzenesulfonyl)-N-(2-methoxyethyl)acetamide
CID 4669568
2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine
CID 71345032
dimethyl 2-(bromomethyl)but-2-enedioate
CID 54512079
3-(benzenesulfonyl)-2-oxopropanoic acid
CID 91929914
methyl (Z)-2-[(4-bromophenyl)sulfonylmethyl]-3-(4-chlorophenyl)prop-2-enoate
CID 71567048
1-(benzenesulfonyl)but-3-en-2-one
CID 15267268
3-benzyl-4-methoxy-4-oxobut-2-enoic acid
CID 54199349

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(benzenesulfonylmethyl)but-2-enedioate?
The IUPAC name of dimethyl 2-(benzenesulfonylmethyl)but-2-enedioate (CID 4095019) is dimethyl 2-(benzenesulfonylmethyl)but-2-enedioate.
What is the SMILES notation for dimethyl 2-(benzenesulfonylmethyl)but-2-enedioate?
The canonical SMILES for dimethyl 2-(benzenesulfonylmethyl)but-2-enedioate is COC(=O)C=C(CS(=O)(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-(benzenesulfonylmethyl)but-2-enedioate?
The InChIKey is SQBOUTLGRDKZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6S/c1-18-12(14)8-10(13(15)19-2)9-20(16,17)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3.
What are the key properties of dimethyl 2-(benzenesulfonylmethyl)but-2-enedioate?
dimethyl 2-(benzenesulfonylmethyl)but-2-enedioate has a molecular weight of 298.32 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(benzenesulfonylmethyl)but-2-enedioate is sourced from PubChem (CID 4095019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).