1-chloro-6-methyl-3-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene

C8H9ClO3S — CID 141256761

IUPAC1-chloro-6-methyl-3-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCC12C=CC(S(C)(=O)=O)=CC1(Cl)O2
InChIInChI=1S/C8H9ClO3S/c1-7-4-3-6(13(2,10)11)5-8(7,9)12-7/h3-5H,1-2H3
InChIKeyRDYZRJKOKCZOBW-UHFFFAOYSA-N
MW220.68 g/mol
LogP1.21
Rot. Bonds1

About 1-chloro-6-methyl-3-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene

1-chloro-6-methyl-3-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 141256761) has the molecular formula C8H9ClO3S and a molecular weight of 220.68 g/mol. Its IUPAC name is 1-chloro-6-methyl-3-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name1-chloro-6-methyl-3-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID141256761
Molecular FormulaC8H9ClO3S
Molecular Weight220.68 g/mol
Exact Mass220.00
IUPAC Name1-chloro-6-methyl-3-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCC12C=CC(S(C)(=O)=O)=CC1(Cl)O2
InChIInChI=1S/C8H9ClO3S/c1-7-4-3-6(13(2,10)11)5-8(7,9)12-7/h3-5H,1-2H3
InChIKeyRDYZRJKOKCZOBW-UHFFFAOYSA-N
XLogP1.21
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.68
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-methyl-3-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 1-chloro-6-methyl-3-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 141256761) is 1-chloro-6-methyl-3-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 1-chloro-6-methyl-3-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 1-chloro-6-methyl-3-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene is CC12C=CC(S(C)(=O)=O)=CC1(Cl)O2.
What is the InChIKey of 1-chloro-6-methyl-3-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is RDYZRJKOKCZOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO3S/c1-7-4-3-6(13(2,10)11)5-8(7,9)12-7/h3-5H,1-2H3.
What are the key properties of 1-chloro-6-methyl-3-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
1-chloro-6-methyl-3-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 220.68 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-methyl-3-methylsulfonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 141256761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).