2,5-dibromo-3,6-bis-(4-methylphenyl)sulfonylcyclohexa-2,5-diene-1,4-dione

C20H14Br2O6S2 — CID 23048682

IUPAC2,5-dibromo-3,6-bis-(4-methylphenyl)sulfonylcyclohexa-2,5-diene-1,4-dione
SMILESCc1ccc(S(=O)(=O)C2=C(Br)C(=O)C(S(=O)(=O)c3ccc(C)cc3)=C(Br)C2=O)cc1
InChIInChI=1S/C20H14Br2O6S2/c1-11-3-7-13(8-4-11)29(25,26)19-15(21)18(24)20(16(22)17(19)23)30(27,28)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyCFRIKYUWAOQJPO-UHFFFAOYSA-N
MW574.27 g/mol
LogP3.92
Rot. Bonds4

About 2,5-dibromo-3,6-bis-(4-methylphenyl)sulfonylcyclohexa-2,5-diene-1,4-dione

2,5-dibromo-3,6-bis-(4-methylphenyl)sulfonylcyclohexa-2,5-diene-1,4-dione (PubChem CID 23048682) has the molecular formula C20H14Br2O6S2 and a molecular weight of 574.27 g/mol. Its IUPAC name is 2,5-dibromo-3,6-bis-(4-methylphenyl)sulfonylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dibromo-3,6-bis-(4-methylphenyl)sulfonylcyclohexa-2,5-diene-1,4-dione
PubChem CID23048682
Molecular FormulaC20H14Br2O6S2
Molecular Weight574.27 g/mol
Exact Mass571.86
IUPAC Name2,5-dibromo-3,6-bis-(4-methylphenyl)sulfonylcyclohexa-2,5-diene-1,4-dione
SMILESCc1ccc(S(=O)(=O)C2=C(Br)C(=O)C(S(=O)(=O)c3ccc(C)cc3)=C(Br)C2=O)cc1
InChIInChI=1S/C20H14Br2O6S2/c1-11-3-7-13(8-4-11)29(25,26)19-15(21)18(24)20(16(22)17(19)23)30(27,28)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyCFRIKYUWAOQJPO-UHFFFAOYSA-N
XLogP3.92
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.27
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
CID 161103806
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
1-(4-bromophenyl)sulfonyl-4-methylbenzene
CID 11426909
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933
1,2,4,5-tetramethyl-3,6-bis-(4-methylphenyl)sulfonylbenzene
CID 10972270
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfonylbenzene
CID 25260253

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3,6-bis-(4-methylphenyl)sulfonylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dibromo-3,6-bis-(4-methylphenyl)sulfonylcyclohexa-2,5-diene-1,4-dione (CID 23048682) is 2,5-dibromo-3,6-bis-(4-methylphenyl)sulfonylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dibromo-3,6-bis-(4-methylphenyl)sulfonylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dibromo-3,6-bis-(4-methylphenyl)sulfonylcyclohexa-2,5-diene-1,4-dione is Cc1ccc(S(=O)(=O)C2=C(Br)C(=O)C(S(=O)(=O)c3ccc(C)cc3)=C(Br)C2=O)cc1.
What is the InChIKey of 2,5-dibromo-3,6-bis-(4-methylphenyl)sulfonylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is CFRIKYUWAOQJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br2O6S2/c1-11-3-7-13(8-4-11)29(25,26)19-15(21)18(24)20(16(22)17(19)23)30(27,28)14-9-5-12(2)6-10-14/h3-10H,1-2H3.
What are the key properties of 2,5-dibromo-3,6-bis-(4-methylphenyl)sulfonylcyclohexa-2,5-diene-1,4-dione?
2,5-dibromo-3,6-bis-(4-methylphenyl)sulfonylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 574.27 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3,6-bis-(4-methylphenyl)sulfonylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 23048682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).