dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate

C14H16O6S — CID 10638838

IUPACdimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate
SMILESC=C(CC(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O6S/c1-10(9-12(13(15)19-2)14(16)20-3)21(17,18)11-7-5-4-6-8-11/h4-8,12H,1,9H2,2-3H3
InChIKeyQSPQCYYKMJMZRB-UHFFFAOYSA-N
MW312.34 g/mol
LogP1.33
Rot. Bonds6

About dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate

dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate (PubChem CID 10638838) has the molecular formula C14H16O6S and a molecular weight of 312.34 g/mol. Its IUPAC name is dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate
PubChem CID10638838
Molecular FormulaC14H16O6S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Namedimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate
SMILESC=C(CC(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O6S/c1-10(9-12(13(15)19-2)14(16)20-3)21(17,18)11-7-5-4-6-8-11/h4-8,12H,1,9H2,2-3H3
InChIKeyQSPQCYYKMJMZRB-UHFFFAOYSA-N
XLogP1.33
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfonyl)prop-2-enyl acetate
CID 91999686
2-(benzenesulfonyl)prop-2-enoxybenzene
CID 138971446
methyl 3-amino-3-(benzenesulfonyl)propanoate
CID 174645699
dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 10767849
dimethyl 2-[(E)-6-hydroxy-2-methylidene-6-phenylhex-4-enyl]propanedioate
CID 15473740
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
methyl 3-(benzenesulfonamido)-2-hydroxypropanoate
CID 103878768
methyl 2-(benzenesulfonyl)-3-ethylpent-4-enoate
CID 23726701
dimethyl 2-[2-(benzenesulfonyl)-3-thiophen-3-ylpropyl]propanedioate
CID 11761103
methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate
CID 157254302
1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene
CID 40578886
ethane;methyl 2-benzoyl-4-oxopentanoate
CID 91281655

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate (CID 10638838) is dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate is C=C(CC(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate?
The InChIKey is QSPQCYYKMJMZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6S/c1-10(9-12(13(15)19-2)14(16)20-3)21(17,18)11-7-5-4-6-8-11/h4-8,12H,1,9H2,2-3H3.
What are the key properties of dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate?
dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate has a molecular weight of 312.34 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate is sourced from PubChem (CID 10638838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).