3,4,5,6-tetrakis(2-methylpropylsulfonyl)cyclohexa-3,5-diene-1,2-dione

C22H36O10S4 — CID 19888270

IUPAC3,4,5,6-tetrakis(2-methylpropylsulfonyl)cyclohexa-3,5-diene-1,2-dione
SMILESCC(C)CS(=O)(=O)C1=C(S(=O)(=O)CC(C)C)C(S(=O)(=O)CC(C)C)=C(S(=O)(=O)CC(C)C)C(=O)C1=O
InChIInChI=1S/C22H36O10S4/c1-13(2)9-33(25,26)19-17(23)18(24)20(34(27,28)10-14(3)4)22(36(31,32)12-16(7)8)21(19)35(29,30)11-15(5)6/h13-16H,9-12H2,1-8H3
InChIKeyMXCMKDWYSRHQEE-UHFFFAOYSA-N
MW588.79 g/mol
LogP1.84
Rot. Bonds12

About 3,4,5,6-tetrakis(2-methylpropylsulfonyl)cyclohexa-3,5-diene-1,2-dione

3,4,5,6-tetrakis(2-methylpropylsulfonyl)cyclohexa-3,5-diene-1,2-dione (PubChem CID 19888270) has the molecular formula C22H36O10S4 and a molecular weight of 588.79 g/mol. Its IUPAC name is 3,4,5,6-tetrakis(2-methylpropylsulfonyl)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3,4,5,6-tetrakis(2-methylpropylsulfonyl)cyclohexa-3,5-diene-1,2-dione
PubChem CID19888270
Molecular FormulaC22H36O10S4
Molecular Weight588.79 g/mol
Exact Mass588.12
IUPAC Name3,4,5,6-tetrakis(2-methylpropylsulfonyl)cyclohexa-3,5-diene-1,2-dione
SMILESCC(C)CS(=O)(=O)C1=C(S(=O)(=O)CC(C)C)C(S(=O)(=O)CC(C)C)=C(S(=O)(=O)CC(C)C)C(=O)C1=O
InChIInChI=1S/C22H36O10S4/c1-13(2)9-33(25,26)19-17(23)18(24)20(34(27,28)10-14(3)4)22(36(31,32)12-16(7)8)21(19)35(29,30)11-15(5)6/h13-16H,9-12H2,1-8H3
InChIKeyMXCMKDWYSRHQEE-UHFFFAOYSA-N
XLogP1.84
TPSA170.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.79
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrakis(2-methylpropylsulfonyl)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3,4,5,6-tetrakis(2-methylpropylsulfonyl)cyclohexa-3,5-diene-1,2-dione (CID 19888270) is 3,4,5,6-tetrakis(2-methylpropylsulfonyl)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3,4,5,6-tetrakis(2-methylpropylsulfonyl)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3,4,5,6-tetrakis(2-methylpropylsulfonyl)cyclohexa-3,5-diene-1,2-dione is CC(C)CS(=O)(=O)C1=C(S(=O)(=O)CC(C)C)C(S(=O)(=O)CC(C)C)=C(S(=O)(=O)CC(C)C)C(=O)C1=O.
What is the InChIKey of 3,4,5,6-tetrakis(2-methylpropylsulfonyl)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is MXCMKDWYSRHQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O10S4/c1-13(2)9-33(25,26)19-17(23)18(24)20(34(27,28)10-14(3)4)22(36(31,32)12-16(7)8)21(19)35(29,30)11-15(5)6/h13-16H,9-12H2,1-8H3.
What are the key properties of 3,4,5,6-tetrakis(2-methylpropylsulfonyl)cyclohexa-3,5-diene-1,2-dione?
3,4,5,6-tetrakis(2-methylpropylsulfonyl)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 588.79 g/mol, XLogP of 1.84, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrakis(2-methylpropylsulfonyl)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 19888270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).