3-(2-bromoethoxy)-1-fluoro-6-methylsulfonylcyclohexa-1,3-diene

C9H12BrFO3S — CID 170059358

IUPAC3-(2-bromoethoxy)-1-fluoro-6-methylsulfonylcyclohexa-1,3-diene
SMILESCS(=O)(=O)C1CC=C(OCCBr)C=C1F
InChIInChI=1S/C9H12BrFO3S/c1-15(12,13)9-3-2-7(6-8(9)11)14-5-4-10/h2,6,9H,3-5H2,1H3
InChIKeyGXHNQCCAAWXFHS-UHFFFAOYSA-N
MW299.16 g/mol
LogP1.95
Rot. Bonds4

About 3-(2-bromoethoxy)-1-fluoro-6-methylsulfonylcyclohexa-1,3-diene

3-(2-bromoethoxy)-1-fluoro-6-methylsulfonylcyclohexa-1,3-diene (PubChem CID 170059358) has the molecular formula C9H12BrFO3S and a molecular weight of 299.16 g/mol. Its IUPAC name is 3-(2-bromoethoxy)-1-fluoro-6-methylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3-(2-bromoethoxy)-1-fluoro-6-methylsulfonylcyclohexa-1,3-diene
PubChem CID170059358
Molecular FormulaC9H12BrFO3S
Molecular Weight299.16 g/mol
Exact Mass297.97
IUPAC Name3-(2-bromoethoxy)-1-fluoro-6-methylsulfonylcyclohexa-1,3-diene
SMILESCS(=O)(=O)C1CC=C(OCCBr)C=C1F
InChIInChI=1S/C9H12BrFO3S/c1-15(12,13)9-3-2-7(6-8(9)11)14-5-4-10/h2,6,9H,3-5H2,1H3
InChIKeyGXHNQCCAAWXFHS-UHFFFAOYSA-N
XLogP1.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethoxy)-1-fluoro-6-methylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 3-(2-bromoethoxy)-1-fluoro-6-methylsulfonylcyclohexa-1,3-diene (CID 170059358) is 3-(2-bromoethoxy)-1-fluoro-6-methylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 3-(2-bromoethoxy)-1-fluoro-6-methylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 3-(2-bromoethoxy)-1-fluoro-6-methylsulfonylcyclohexa-1,3-diene is CS(=O)(=O)C1CC=C(OCCBr)C=C1F.
What is the InChIKey of 3-(2-bromoethoxy)-1-fluoro-6-methylsulfonylcyclohexa-1,3-diene?
The InChIKey is GXHNQCCAAWXFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrFO3S/c1-15(12,13)9-3-2-7(6-8(9)11)14-5-4-10/h2,6,9H,3-5H2,1H3.
What are the key properties of 3-(2-bromoethoxy)-1-fluoro-6-methylsulfonylcyclohexa-1,3-diene?
3-(2-bromoethoxy)-1-fluoro-6-methylsulfonylcyclohexa-1,3-diene has a molecular weight of 299.16 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethoxy)-1-fluoro-6-methylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 170059358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).