dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate

C25H24O6S — CID 11419606

IUPACdimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate
SMILESC=C=C(CC(CCC#Cc1ccccc1)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H24O6S/c1-4-21(32(28,29)22-16-9-6-10-17-22)19-25(23(26)30-2,24(27)31-3)18-12-11-15-20-13-7-5-8-14-20/h5-10,13-14,16-17H,1,12,18-19H2,2-3H3
InChIKeyRZKATADKSJFXEK-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.68
Rot. Bonds8

About dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate

dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate (PubChem CID 11419606) has the molecular formula C25H24O6S and a molecular weight of 452.53 g/mol. Its IUPAC name is dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate
PubChem CID11419606
Molecular FormulaC25H24O6S
Molecular Weight452.53 g/mol
Exact Mass452.13
IUPAC Namedimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate
SMILESC=C=C(CC(CCC#Cc1ccccc1)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H24O6S/c1-4-21(32(28,29)22-16-9-6-10-17-22)19-25(23(26)30-2,24(27)31-3)18-12-11-15-20-13-7-5-8-14-20/h5-10,13-14,16-17H,1,12,18-19H2,2-3H3
InChIKeyRZKATADKSJFXEK-UHFFFAOYSA-N
XLogP3.68
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.68
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

methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate
CID 10616427
Dimethyl 8-(benzenesulfonyl)-2-oxo-3-phenyl-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
CID 11190815
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-but-3-ynylpropanedioate
CID 11360884
Methyl 4-methyl-4-(4-methylphenyl)sulfonylhex-5-enoate
CID 12592290
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
methyl (E)-2-(benzenesulfonyl)-6-phenylhex-4-enoate
CID 102238804
methyl (E)-2-(benzenesulfonyl)-7-phenylhept-4-enoate
CID 102238805
Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-prop-2-ynylpropanedioate
CID 132520928
ethyl 1-(benzenesulfonyl)-2-[(1E)-3-phenylbuta-1,3-dienyl]cyclopropane-1-carboxylate
CID 134872906
dimethyl (3R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-ylcyclopropane-1,1-dicarboxylate
CID 135061431
dimethyl (3R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate
CID 135061628

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate?
The IUPAC name of dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate (CID 11419606) is dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate.
What is the SMILES notation for dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate?
The canonical SMILES for dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate is C=C=C(CC(CCC#Cc1ccccc1)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate?
The InChIKey is RZKATADKSJFXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O6S/c1-4-21(32(28,29)22-16-9-6-10-17-22)19-25(23(26)30-2,24(27)31-3)18-12-11-15-20-13-7-5-8-14-20/h5-10,13-14,16-17H,1,12,18-19H2,2-3H3.
What are the key properties of dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate?
dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(4-phenylbut-3-ynyl)propanedioate has a molecular weight of 452.53 g/mol, XLogP of 3.68, 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-(4-phenylbut-3-ynyl)propanedioate is sourced from PubChem (CID 11419606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).