1-methoxy-4-methylsulfonylcyclohexa-1,3-diene

C8H12O3S — CID 89073529

IUPAC1-methoxy-4-methylsulfonylcyclohexa-1,3-diene
SMILESCOC1=CC=C(S(C)(=O)=O)CC1
InChIInChI=1S/C8H12O3S/c1-11-7-3-5-8(6-4-7)12(2,9)10/h3,5H,4,6H2,1-2H3
InChIKeyMZXSLIAMKKZMDG-UHFFFAOYSA-N
MW188.25 g/mol
LogP1.24
Rot. Bonds2

About 1-methoxy-4-methylsulfonylcyclohexa-1,3-diene

1-methoxy-4-methylsulfonylcyclohexa-1,3-diene (PubChem CID 89073529) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is 1-methoxy-4-methylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-methoxy-4-methylsulfonylcyclohexa-1,3-diene
PubChem CID89073529
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name1-methoxy-4-methylsulfonylcyclohexa-1,3-diene
SMILESCOC1=CC=C(S(C)(=O)=O)CC1
InChIInChI=1S/C8H12O3S/c1-11-7-3-5-8(6-4-7)12(2,9)10/h3,5H,4,6H2,1-2H3
InChIKeyMZXSLIAMKKZMDG-UHFFFAOYSA-N
XLogP1.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-methylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 1-methoxy-4-methylsulfonylcyclohexa-1,3-diene (CID 89073529) is 1-methoxy-4-methylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 1-methoxy-4-methylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 1-methoxy-4-methylsulfonylcyclohexa-1,3-diene is COC1=CC=C(S(C)(=O)=O)CC1.
What is the InChIKey of 1-methoxy-4-methylsulfonylcyclohexa-1,3-diene?
The InChIKey is MZXSLIAMKKZMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-11-7-3-5-8(6-4-7)12(2,9)10/h3,5H,4,6H2,1-2H3.
What are the key properties of 1-methoxy-4-methylsulfonylcyclohexa-1,3-diene?
1-methoxy-4-methylsulfonylcyclohexa-1,3-diene has a molecular weight of 188.25 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-methylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 89073529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).