bis(2-methylpropyl) 2-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate

C23H26O8S — CID 14121496

IUPACbis(2-methylpropyl) 2-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate
SMILESCc1ccc(S(=O)(=O)C2=C(C(=O)OCC(C)C)C(=O)C=C(C(=O)OCC(C)C)C2=O)cc1
InChIInChI=1S/C23H26O8S/c1-13(2)11-30-22(26)17-10-18(24)19(23(27)31-12-14(3)4)21(20(17)25)32(28,29)16-8-6-15(5)7-9-16/h6-10,13-14H,11-12H2,1-5H3
InChIKeyGKTBFJRCZQOIRA-UHFFFAOYSA-N
MW462.52 g/mol
LogP2.50
Rot. Bonds8

About bis(2-methylpropyl) 2-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate

bis(2-methylpropyl) 2-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate (PubChem CID 14121496) has the molecular formula C23H26O8S and a molecular weight of 462.52 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate
PubChem CID14121496
Molecular FormulaC23H26O8S
Molecular Weight462.52 g/mol
Exact Mass462.13
IUPAC Namebis(2-methylpropyl) 2-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate
SMILESCc1ccc(S(=O)(=O)C2=C(C(=O)OCC(C)C)C(=O)C=C(C(=O)OCC(C)C)C2=O)cc1
InChIInChI=1S/C23H26O8S/c1-13(2)11-30-22(26)17-10-18(24)19(23(27)31-12-14(3)4)21(20(17)25)32(28,29)16-8-6-15(5)7-9-16/h6-10,13-14H,11-12H2,1-5H3
InChIKeyGKTBFJRCZQOIRA-UHFFFAOYSA-N
XLogP2.50
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 2-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate (CID 14121496) is bis(2-methylpropyl) 2-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 2-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 2-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate is Cc1ccc(S(=O)(=O)C2=C(C(=O)OCC(C)C)C(=O)C=C(C(=O)OCC(C)C)C2=O)cc1.
What is the InChIKey of bis(2-methylpropyl) 2-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate?
The InChIKey is GKTBFJRCZQOIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O8S/c1-13(2)11-30-22(26)17-10-18(24)19(23(27)31-12-14(3)4)21(20(17)25)32(28,29)16-8-6-15(5)7-9-16/h6-10,13-14H,11-12H2,1-5H3.
What are the key properties of bis(2-methylpropyl) 2-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate?
bis(2-methylpropyl) 2-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate has a molecular weight of 462.52 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate is sourced from PubChem (CID 14121496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).