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

C31H31NaO10S3 — CID 10652161

IUPACsodium dimethyl 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.[Na+]
InChIInChI=1S/C31H31O10S3.Na/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;/h4-12,14-20,22H,1,13,21,23H2,2-3H3;/q-1;+1/b22-14+;
InChIKeyJGUMNYQMYJTKTD-CWUUNJJBSA-N
MW682.77 g/mol
LogP1.47
Rot. Bonds14

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

sodium dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate (PubChem CID 10652161) has the molecular formula C31H31NaO10S3 and a molecular weight of 682.77 g/mol. Its IUPAC name is sodium dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate.

Molecular Properties

Compound Namesodium dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate
PubChem CID10652161
Molecular FormulaC31H31NaO10S3
Molecular Weight682.77 g/mol
Exact Mass682.10
IUPAC Namesodium dimethyl 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.[Na+]
InChIInChI=1S/C31H31O10S3.Na/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;/h4-12,14-20,22H,1,13,21,23H2,2-3H3;/q-1;+1/b22-14+;
InChIKeyJGUMNYQMYJTKTD-CWUUNJJBSA-N
XLogP1.47
TPSA155.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.77
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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 sodium dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate?
The IUPAC name of sodium dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate (CID 10652161) is sodium dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate.
What is the SMILES notation for sodium dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate?
The canonical SMILES for sodium 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.[Na+].
What is the InChIKey of sodium dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate?
The InChIKey is JGUMNYQMYJTKTD-CWUUNJJBSA-N. The full InChI is InChI=1S/C31H31O10S3.Na/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;/h4-12,14-20,22H,1,13,21,23H2,2-3H3;/q-1;+1/b22-14+;.
What are the key properties of sodium dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate?
sodium dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate has a molecular weight of 682.77 g/mol, XLogP of 1.47, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium dimethyl 2-[(E)-4-(benzenesulfonyl)but-3-enyl]-2-[2,3-bis(benzenesulfonyl)but-3-enyl]propanedioate is sourced from PubChem (CID 10652161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).