6-methyl-1,2-bis(methylsulfonyl)cyclohexa-1,3-diene

C9H14O4S2 — CID 146573511

IUPAC6-methyl-1,2-bis(methylsulfonyl)cyclohexa-1,3-diene
SMILESCC1CC=CC(S(C)(=O)=O)=C1S(C)(=O)=O
InChIInChI=1S/C9H14O4S2/c1-7-5-4-6-8(14(2,10)11)9(7)15(3,12)13/h4,6-7H,5H2,1-3H3
InChIKeyYIQSWSKTXGTWTR-UHFFFAOYSA-N
MW250.34 g/mol
LogP0.88
Rot. Bonds2

About 6-methyl-1,2-bis(methylsulfonyl)cyclohexa-1,3-diene

6-methyl-1,2-bis(methylsulfonyl)cyclohexa-1,3-diene (PubChem CID 146573511) has the molecular formula C9H14O4S2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 6-methyl-1,2-bis(methylsulfonyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-methyl-1,2-bis(methylsulfonyl)cyclohexa-1,3-diene
PubChem CID146573511
Molecular FormulaC9H14O4S2
Molecular Weight250.34 g/mol
Exact Mass250.03
IUPAC Name6-methyl-1,2-bis(methylsulfonyl)cyclohexa-1,3-diene
SMILESCC1CC=CC(S(C)(=O)=O)=C1S(C)(=O)=O
InChIInChI=1S/C9H14O4S2/c1-7-5-4-6-8(14(2,10)11)9(7)15(3,12)13/h4,6-7H,5H2,1-3H3
InChIKeyYIQSWSKTXGTWTR-UHFFFAOYSA-N
XLogP0.88
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1,2-bis(methylsulfonyl)cyclohexa-1,3-diene?
The IUPAC name of 6-methyl-1,2-bis(methylsulfonyl)cyclohexa-1,3-diene (CID 146573511) is 6-methyl-1,2-bis(methylsulfonyl)cyclohexa-1,3-diene.
What is the SMILES notation for 6-methyl-1,2-bis(methylsulfonyl)cyclohexa-1,3-diene?
The canonical SMILES for 6-methyl-1,2-bis(methylsulfonyl)cyclohexa-1,3-diene is CC1CC=CC(S(C)(=O)=O)=C1S(C)(=O)=O.
What is the InChIKey of 6-methyl-1,2-bis(methylsulfonyl)cyclohexa-1,3-diene?
The InChIKey is YIQSWSKTXGTWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S2/c1-7-5-4-6-8(14(2,10)11)9(7)15(3,12)13/h4,6-7H,5H2,1-3H3.
What are the key properties of 6-methyl-1,2-bis(methylsulfonyl)cyclohexa-1,3-diene?
6-methyl-1,2-bis(methylsulfonyl)cyclohexa-1,3-diene has a molecular weight of 250.34 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1,2-bis(methylsulfonyl)cyclohexa-1,3-diene is sourced from PubChem (CID 146573511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).