1,2-dimethoxy-6-methylsulfonylcyclohexa-1,3-diene

C9H14O4S — CID 163773028

IUPAC1,2-dimethoxy-6-methylsulfonylcyclohexa-1,3-diene
SMILESCOC1=C(OC)C(S(C)(=O)=O)CC=C1
InChIInChI=1S/C9H14O4S/c1-12-7-5-4-6-8(9(7)13-2)14(3,10)11/h4-5,8H,6H2,1-3H3
InChIKeyMIBBOBGPOSLDEV-UHFFFAOYSA-N
MW218.27 g/mol
LogP0.86
Rot. Bonds3

About 1,2-dimethoxy-6-methylsulfonylcyclohexa-1,3-diene

1,2-dimethoxy-6-methylsulfonylcyclohexa-1,3-diene (PubChem CID 163773028) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is 1,2-dimethoxy-6-methylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,2-dimethoxy-6-methylsulfonylcyclohexa-1,3-diene
PubChem CID163773028
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name1,2-dimethoxy-6-methylsulfonylcyclohexa-1,3-diene
SMILESCOC1=C(OC)C(S(C)(=O)=O)CC=C1
InChIInChI=1S/C9H14O4S/c1-12-7-5-4-6-8(9(7)13-2)14(3,10)11/h4-5,8H,6H2,1-3H3
InChIKeyMIBBOBGPOSLDEV-UHFFFAOYSA-N
XLogP0.86
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 ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-6-methylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 1,2-dimethoxy-6-methylsulfonylcyclohexa-1,3-diene (CID 163773028) is 1,2-dimethoxy-6-methylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 1,2-dimethoxy-6-methylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 1,2-dimethoxy-6-methylsulfonylcyclohexa-1,3-diene is COC1=C(OC)C(S(C)(=O)=O)CC=C1.
What is the InChIKey of 1,2-dimethoxy-6-methylsulfonylcyclohexa-1,3-diene?
The InChIKey is MIBBOBGPOSLDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-12-7-5-4-6-8(9(7)13-2)14(3,10)11/h4-5,8H,6H2,1-3H3.
What are the key properties of 1,2-dimethoxy-6-methylsulfonylcyclohexa-1,3-diene?
1,2-dimethoxy-6-methylsulfonylcyclohexa-1,3-diene has a molecular weight of 218.27 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-6-methylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 163773028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).