dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate

C31H32O10S3 — CID 10652162

IUPACdimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate
SMILESC=C(C(CC(CC/C=C/S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H32O10S3/c1-24(43(36,37)26-17-9-5-10-18-26)28(44(38,39)27-19-11-6-12-20-27)23-31(29(32)40-2,30(33)41-3)21-13-14-22-42(34,35)25-15-7-4-8-16-25/h4-12,14-20,22,28H,1,13,21,23H2,2-3H3/b22-14+
InChIKeyZVGBCXKZIIKOAG-HYARGMPZSA-N
MW660.79 g/mol
LogP4.31
Rot. Bonds14

About dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate

dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate (PubChem CID 10652162) has the molecular formula C31H32O10S3 and a molecular weight of 660.79 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate
PubChem CID10652162
Molecular FormulaC31H32O10S3
Molecular Weight660.79 g/mol
Exact Mass660.12
IUPAC Namedimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate
SMILESC=C(C(CC(CC/C=C/S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H32O10S3/c1-24(43(36,37)26-17-9-5-10-18-26)28(44(38,39)27-19-11-6-12-20-27)23-31(29(32)40-2,30(33)41-3)21-13-14-22-42(34,35)25-15-7-4-8-16-25/h4-12,14-20,22,28H,1,13,21,23H2,2-3H3/b22-14+
InChIKeyZVGBCXKZIIKOAG-HYARGMPZSA-N
XLogP4.31
TPSA155.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.79
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate with MolForge

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Related Compounds

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
Dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
CID 46243359
dimethyl 2-[(2E)-2-[7,7-bis(benzenesulfonyl)-1-methylidene-4,6,8,8a-tetrahydro-3H-naphthalen-2-ylidene]ethyl]propanedioate
CID 101451662
Dimethyl 2,2-bis[2-(benzenesulfonyl)buta-2,3-dienyl]propanedioate
CID 101516109
Diethyl 2-[2,2-bis(benzenesulfonyl)-1-phenylethyl]propanedioate
CID 102289012
methyl (1R,5R)-5-[bis(benzenesulfonyl)methyl]cyclohex-3-ene-1-carboxylate
CID 134900635
methyl (1R,5S)-5-[bis(benzenesulfonyl)methyl]cyclohex-3-ene-1-carboxylate
CID 134900636
dimethyl (3R)-2,2-bis[(S)-(4-methylphenyl)sulfinyl]-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate
CID 135061628
dimethyl 2-[(2R)-3-methyl-1,1-bis[(S)-(4-methylphenyl)sulfinyl]butan-2-yl]propanedioate
CID 135062726
Dimethyl 2-[2-(benzenesulfonyl)-1,1-dideuteriobuta-2,3-dienyl]-2-[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
CID 135063931
Tetramethyl 3,9-bis(benzenesulfonyl)undeca-1,2,9,10-tetraene-4,4,6,6-tetracarboxylate
CID 135064990

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate (CID 10652162) is dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate is C=C(C(CC(CC/C=C/S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate?
The InChIKey is ZVGBCXKZIIKOAG-HYARGMPZSA-N. The full InChI is InChI=1S/C31H32O10S3/c1-24(43(36,37)26-17-9-5-10-18-26)28(44(38,39)27-19-11-6-12-20-27)23-31(29(32)40-2,30(33)41-3)21-13-14-22-42(34,35)25-15-7-4-8-16-25/h4-12,14-20,22,28H,1,13,21,23H2,2-3H3/b22-14+.
What are the key properties of dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate?
dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate has a molecular weight of 660.79 g/mol, XLogP of 4.31, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate is sourced from PubChem (CID 10652162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).