dipropan-2-yl 2,5-bis-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate

C28H28O10S2 — CID 19888259

IUPACdipropan-2-yl 2,5-bis-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate
SMILESCc1ccc(S(=O)(=O)C2=C(C(=O)OC(C)C)C(=O)C(S(=O)(=O)c3ccc(C)cc3)=C(C(=O)OC(C)C)C2=O)cc1
InChIInChI=1S/C28H28O10S2/c1-15(2)37-27(31)21-23(29)26(40(35,36)20-13-9-18(6)10-14-20)22(28(32)38-16(3)4)24(30)25(21)39(33,34)19-11-7-17(5)8-12-19/h7-16H,1-6H3
InChIKeyUXUFXUBRZPNGTJ-UHFFFAOYSA-N
MW588.66 g/mol
LogP3.11
Rot. Bonds8

About dipropan-2-yl 2,5-bis-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate

dipropan-2-yl 2,5-bis-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate (PubChem CID 19888259) has the molecular formula C28H28O10S2 and a molecular weight of 588.66 g/mol. Its IUPAC name is dipropan-2-yl 2,5-bis-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 2,5-bis-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate
PubChem CID19888259
Molecular FormulaC28H28O10S2
Molecular Weight588.66 g/mol
Exact Mass588.11
IUPAC Namedipropan-2-yl 2,5-bis-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate
SMILESCc1ccc(S(=O)(=O)C2=C(C(=O)OC(C)C)C(=O)C(S(=O)(=O)c3ccc(C)cc3)=C(C(=O)OC(C)C)C2=O)cc1
InChIInChI=1S/C28H28O10S2/c1-15(2)37-27(31)21-23(29)26(40(35,36)20-13-9-18(6)10-14-20)22(28(32)38-16(3)4)24(30)25(21)39(33,34)19-11-7-17(5)8-12-19/h7-16H,1-6H3
InChIKeyUXUFXUBRZPNGTJ-UHFFFAOYSA-N
XLogP3.11
TPSA155.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.66
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 dipropan-2-yl 2,5-bis-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate?
The IUPAC name of dipropan-2-yl 2,5-bis-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate (CID 19888259) is dipropan-2-yl 2,5-bis-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 2,5-bis-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate?
The canonical SMILES for dipropan-2-yl 2,5-bis-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate is Cc1ccc(S(=O)(=O)C2=C(C(=O)OC(C)C)C(=O)C(S(=O)(=O)c3ccc(C)cc3)=C(C(=O)OC(C)C)C2=O)cc1.
What is the InChIKey of dipropan-2-yl 2,5-bis-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate?
The InChIKey is UXUFXUBRZPNGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O10S2/c1-15(2)37-27(31)21-23(29)26(40(35,36)20-13-9-18(6)10-14-20)22(28(32)38-16(3)4)24(30)25(21)39(33,34)19-11-7-17(5)8-12-19/h7-16H,1-6H3.
What are the key properties of dipropan-2-yl 2,5-bis-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate?
dipropan-2-yl 2,5-bis-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate has a molecular weight of 588.66 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2,5-bis-(4-methylphenyl)sulfonyl-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate is sourced from PubChem (CID 19888259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).