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

C18H18O6S — CID 132520928

IUPACdimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC(=C=C)S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H18O6S/c1-5-12-18(16(19)23-3,17(20)24-4)13-14(6-2)25(21,22)15-10-8-7-9-11-15/h1,7-11H,2,12-13H2,3-4H3
InChIKeyOTZIVAPBTDDPGI-UHFFFAOYSA-N
MW362.40 g/mol
LogP1.87
Rot. Bonds7

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

dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-prop-2-ynylpropanedioate (PubChem CID 132520928) has the molecular formula C18H18O6S and a molecular weight of 362.40 g/mol. Its IUPAC name is dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-prop-2-ynylpropanedioate
PubChem CID132520928
Molecular FormulaC18H18O6S
Molecular Weight362.40 g/mol
Exact Mass362.08
IUPAC Namedimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC(=C=C)S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H18O6S/c1-5-12-18(16(19)23-3,17(20)24-4)13-14(6-2)25(21,22)15-10-8-7-9-11-15/h1,7-11H,2,12-13H2,3-4H3
InChIKeyOTZIVAPBTDDPGI-UHFFFAOYSA-N
XLogP1.87
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 51.87
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
diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 11279245
2-But-2-ynyl-2-[4-fluorobenzenesulfonyl]-hex-4-ynoic acid tert-butyl ester
CID 54416831
dimethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 10086851
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-but-3-ynylpropanedioate
CID 11360884
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate
CID 11419606
methyl (1S)-3-(benzenesulfonyl)-1-methylcyclopent-3-ene-1-carboxylate
CID 13943366
dimethyl 2-[(E)-5-oxo-5-phenylsulfanylpent-2-enyl]propanedioate
CID 25191288
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-(benzenesulfinyl)propan-2-yl]propanedioate
CID 134879937
dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-en-2-yl]propanedioate
CID 134900423

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-prop-2-ynylpropanedioate (CID 132520928) is dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-prop-2-ynylpropanedioate is C#CCC(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-prop-2-ynylpropanedioate?
The InChIKey is OTZIVAPBTDDPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6S/c1-5-12-18(16(19)23-3,17(20)24-4)13-14(6-2)25(21,22)15-10-8-7-9-11-15/h1,7-11H,2,12-13H2,3-4H3.
What are the key properties of dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-prop-2-ynylpropanedioate?
dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-prop-2-ynylpropanedioate has a molecular weight of 362.40 g/mol, XLogP of 1.87, 7 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-prop-2-ynylpropanedioate is sourced from PubChem (CID 132520928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).