dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate

C27H28O8S2 — CID 46243359

IUPACdimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
SMILESC=C=C(CCC(CCC(=C=C)S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H28O8S2/c1-5-21(36(30,31)23-13-9-7-10-14-23)17-19-27(25(28)34-3,26(29)35-4)20-18-22(6-2)37(32,33)24-15-11-8-12-16-24/h7-16H,1-2,17-20H2,3-4H3
InChIKeyAFIALDQPZMVLQJ-UHFFFAOYSA-N
MW544.65 g/mol
LogP4.16
Rot. Bonds12

About dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate

dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate (PubChem CID 46243359) has the molecular formula C27H28O8S2 and a molecular weight of 544.65 g/mol. Its IUPAC name is dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
PubChem CID46243359
Molecular FormulaC27H28O8S2
Molecular Weight544.65 g/mol
Exact Mass544.12
IUPAC Namedimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate
SMILESC=C=C(CCC(CCC(=C=C)S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H28O8S2/c1-5-21(36(30,31)23-13-9-7-10-14-23)17-19-27(25(28)34-3,26(29)35-4)20-18-22(6-2)37(32,33)24-15-11-8-12-16-24/h7-16H,1-2,17-20H2,3-4H3
InChIKeyAFIALDQPZMVLQJ-UHFFFAOYSA-N
XLogP4.16
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 2-[2-(benzenesulfonyl)buta-2,3-dienyl]-2-(2-bromoallyl)propanedioate
CID 394473
methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate
CID 10616427
dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
Ethyl 3-[bis(benzenesulfonyl)-fluoromethyl]pentanoate
CID 140119072
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 (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
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
Dimethyl 4,8-bis(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
CID 101516110

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate?
The IUPAC name of dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate (CID 46243359) is dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate.
What is the SMILES notation for dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate?
The canonical SMILES for dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate is C=C=C(CCC(CCC(=C=C)S(=O)(=O)c1ccccc1)(C(=O)OC)C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate?
The InChIKey is AFIALDQPZMVLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O8S2/c1-5-21(36(30,31)23-13-9-7-10-14-23)17-19-27(25(28)34-3,26(29)35-4)20-18-22(6-2)37(32,33)24-15-11-8-12-16-24/h7-16H,1-2,17-20H2,3-4H3.
What are the key properties of dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate?
dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate has a molecular weight of 544.65 g/mol, XLogP of 4.16, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-bis[3-(benzenesulfonyl)penta-3,4-dienyl]propanedioate is sourced from PubChem (CID 46243359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).