1-(2-bromoethoxy)-3-fluoro-5-methylsulfonylbenzene

C9H10BrFO3S — CID 86717739

IUPAC1-(2-bromoethoxy)-3-fluoro-5-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(F)cc(OCCBr)c1
InChIInChI=1S/C9H10BrFO3S/c1-15(12,13)9-5-7(11)4-8(6-9)14-3-2-10/h4-6H,2-3H2,1H3
InChIKeySHYPDGXEHFNORE-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.00
Rot. Bonds4

About 1-(2-bromoethoxy)-3-fluoro-5-methylsulfonylbenzene

1-(2-bromoethoxy)-3-fluoro-5-methylsulfonylbenzene (PubChem CID 86717739) has the molecular formula C9H10BrFO3S and a molecular weight of 297.15 g/mol. Its IUPAC name is 1-(2-bromoethoxy)-3-fluoro-5-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(2-bromoethoxy)-3-fluoro-5-methylsulfonylbenzene
PubChem CID86717739
Molecular FormulaC9H10BrFO3S
Molecular Weight297.15 g/mol
Exact Mass295.95
IUPAC Name1-(2-bromoethoxy)-3-fluoro-5-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cc(F)cc(OCCBr)c1
InChIInChI=1S/C9H10BrFO3S/c1-15(12,13)9-5-7(11)4-8(6-9)14-3-2-10/h4-6H,2-3H2,1H3
InChIKeySHYPDGXEHFNORE-UHFFFAOYSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.00
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 1-(2-bromoethoxy)-3-fluoro-5-methylsulfonylbenzene?
The IUPAC name of 1-(2-bromoethoxy)-3-fluoro-5-methylsulfonylbenzene (CID 86717739) is 1-(2-bromoethoxy)-3-fluoro-5-methylsulfonylbenzene.
What is the SMILES notation for 1-(2-bromoethoxy)-3-fluoro-5-methylsulfonylbenzene?
The canonical SMILES for 1-(2-bromoethoxy)-3-fluoro-5-methylsulfonylbenzene is CS(=O)(=O)c1cc(F)cc(OCCBr)c1.
What is the InChIKey of 1-(2-bromoethoxy)-3-fluoro-5-methylsulfonylbenzene?
The InChIKey is SHYPDGXEHFNORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFO3S/c1-15(12,13)9-5-7(11)4-8(6-9)14-3-2-10/h4-6H,2-3H2,1H3.
What are the key properties of 1-(2-bromoethoxy)-3-fluoro-5-methylsulfonylbenzene?
1-(2-bromoethoxy)-3-fluoro-5-methylsulfonylbenzene has a molecular weight of 297.15 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethoxy)-3-fluoro-5-methylsulfonylbenzene is sourced from PubChem (CID 86717739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).