5,6-dimethoxy-5-methylsulfonylcyclohexa-1,3-diene

C9H14O4S — CID 22161976

IUPAC5,6-dimethoxy-5-methylsulfonylcyclohexa-1,3-diene
SMILESCOC1C=CC=CC1(OC)S(C)(=O)=O
InChIInChI=1S/C9H14O4S/c1-12-8-6-4-5-7-9(8,13-2)14(3,10)11/h4-8H,1-3H3
InChIKeyQMJQYJJIDZEQFW-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.51
Rot. Bonds3

About 5,6-dimethoxy-5-methylsulfonylcyclohexa-1,3-diene

5,6-dimethoxy-5-methylsulfonylcyclohexa-1,3-diene (PubChem CID 22161976) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 5,6-dimethoxy-5-methylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5,6-dimethoxy-5-methylsulfonylcyclohexa-1,3-diene
PubChem CID22161976
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name5,6-dimethoxy-5-methylsulfonylcyclohexa-1,3-diene
SMILESCOC1C=CC=CC1(OC)S(C)(=O)=O
InChIInChI=1S/C9H14O4S/c1-12-8-6-4-5-7-9(8,13-2)14(3,10)11/h4-8H,1-3H3
InChIKeyQMJQYJJIDZEQFW-UHFFFAOYSA-N
XLogP0.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-5-methylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 5,6-dimethoxy-5-methylsulfonylcyclohexa-1,3-diene (CID 22161976) is 5,6-dimethoxy-5-methylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 5,6-dimethoxy-5-methylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 5,6-dimethoxy-5-methylsulfonylcyclohexa-1,3-diene is COC1C=CC=CC1(OC)S(C)(=O)=O.
What is the InChIKey of 5,6-dimethoxy-5-methylsulfonylcyclohexa-1,3-diene?
The InChIKey is QMJQYJJIDZEQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-12-8-6-4-5-7-9(8,13-2)14(3,10)11/h4-8H,1-3H3.
What are the key properties of 5,6-dimethoxy-5-methylsulfonylcyclohexa-1,3-diene?
5,6-dimethoxy-5-methylsulfonylcyclohexa-1,3-diene has a molecular weight of 218.27 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-5-methylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 22161976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).