dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-but-3-ynylpropanedioate

C19H20O6S — CID 11360884

IUPACdimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-but-3-ynylpropanedioate
SMILESC#CCCC(CC(=C=C)S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H20O6S/c1-5-7-13-19(17(20)24-3,18(21)25-4)14-15(6-2)26(22,23)16-11-9-8-10-12-16/h1,8-12H,2,7,13-14H2,3-4H3
InChIKeyKLSCBDDUBCUCGL-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.27
Rot. Bonds8

About dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-but-3-ynylpropanedioate

dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-but-3-ynylpropanedioate (PubChem CID 11360884) has the molecular formula C19H20O6S and a molecular weight of 376.43 g/mol. Its IUPAC name is dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-but-3-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-but-3-ynylpropanedioate
PubChem CID11360884
Molecular FormulaC19H20O6S
Molecular Weight376.43 g/mol
Exact Mass376.10
IUPAC Namedimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-but-3-ynylpropanedioate
SMILESC#CCCC(CC(=C=C)S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H20O6S/c1-5-7-13-19(17(20)24-3,18(21)25-4)14-15(6-2)26(22,23)16-11-9-8-10-12-16/h1,8-12H,2,7,13-14H2,3-4H3
InChIKeyKLSCBDDUBCUCGL-UHFFFAOYSA-N
XLogP2.27
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(2-bromoallyl)propanedioate
CID 394473
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate
CID 11419606
methyl (1R,2R)-4-(benzenesulfonyl)-2-methylcyclohex-3-ene-1-carboxylate
CID 13897753
Methyl 4-(benzenesulfonyl)cyclohex-3-ene-1-carboxylate
CID 13897758
Methyl 3-(benzenesulfonyl)cyclohex-3-ene-1-carboxylate
CID 13897759
methyl (1S)-3-(benzenesulfonyl)-1-methylcyclopent-3-ene-1-carboxylate
CID 13943366
Dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
CID 46243359
Dimethyl 2,2-bis[2-(benzenesulfonyl)buta-2,3-dienyl]propanedioate
CID 101516109
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-prop-2-ynylpropanedioate
CID 132520928
methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate
CID 134886565
dimethyl 2-[(E)-4-(benzenesulfonyl)but-2-enyl]propanedioate
CID 134951579
Dimethyl 2-butyl-2-(3-phenylsulfanylprop-2-enyl)propanedioate
CID 135010909

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-but-3-ynylpropanedioate?
The IUPAC name of dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-but-3-ynylpropanedioate (CID 11360884) is dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-but-3-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-but-3-ynylpropanedioate?
The canonical SMILES for dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-but-3-ynylpropanedioate is C#CCCC(CC(=C=C)S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-but-3-ynylpropanedioate?
The InChIKey is KLSCBDDUBCUCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6S/c1-5-7-13-19(17(20)24-3,18(21)25-4)14-15(6-2)26(22,23)16-11-9-8-10-12-16/h1,8-12H,2,7,13-14H2,3-4H3.
What are the key properties of dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-but-3-ynylpropanedioate?
dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-but-3-ynylpropanedioate has a molecular weight of 376.43 g/mol, XLogP of 2.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-but-3-ynylpropanedioate is sourced from PubChem (CID 11360884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).