6-(bromomethyl)-7-chloro-4-fluoro-4-methylsulfonyl-2,3-dihydrochromene

C11H11BrClFO3S — CID 131984049

IUPAC6-(bromomethyl)-7-chloro-4-fluoro-4-methylsulfonyl-2,3-dihydrochromene
SMILESCS(=O)(=O)C1(F)CCOc2cc(Cl)c(CBr)cc21
InChIInChI=1S/C11H11BrClFO3S/c1-18(15,16)11(14)2-3-17-10-5-9(13)7(6-12)4-8(10)11/h4-5H,2-3,6H2,1H3
InChIKeyZGXJZZAZDIMADB-UHFFFAOYSA-N
MW357.63 g/mol
LogP3.18
Rot. Bonds2

About 6-(bromomethyl)-7-chloro-4-fluoro-4-methylsulfonyl-2,3-dihydrochromene

6-(bromomethyl)-7-chloro-4-fluoro-4-methylsulfonyl-2,3-dihydrochromene (PubChem CID 131984049) has the molecular formula C11H11BrClFO3S and a molecular weight of 357.63 g/mol. Its IUPAC name is 6-(bromomethyl)-7-chloro-4-fluoro-4-methylsulfonyl-2,3-dihydrochromene.

Molecular Properties

Compound Name6-(bromomethyl)-7-chloro-4-fluoro-4-methylsulfonyl-2,3-dihydrochromene
PubChem CID131984049
Molecular FormulaC11H11BrClFO3S
Molecular Weight357.63 g/mol
Exact Mass355.93
IUPAC Name6-(bromomethyl)-7-chloro-4-fluoro-4-methylsulfonyl-2,3-dihydrochromene
SMILESCS(=O)(=O)C1(F)CCOc2cc(Cl)c(CBr)cc21
InChIInChI=1S/C11H11BrClFO3S/c1-18(15,16)11(14)2-3-17-10-5-9(13)7(6-12)4-8(10)11/h4-5H,2-3,6H2,1H3
InChIKeyZGXJZZAZDIMADB-UHFFFAOYSA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.63
LogP ≤ 53.18
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 6-(bromomethyl)-7-chloro-4-fluoro-4-methylsulfonyl-2,3-dihydrochromene?
The IUPAC name of 6-(bromomethyl)-7-chloro-4-fluoro-4-methylsulfonyl-2,3-dihydrochromene (CID 131984049) is 6-(bromomethyl)-7-chloro-4-fluoro-4-methylsulfonyl-2,3-dihydrochromene.
What is the SMILES notation for 6-(bromomethyl)-7-chloro-4-fluoro-4-methylsulfonyl-2,3-dihydrochromene?
The canonical SMILES for 6-(bromomethyl)-7-chloro-4-fluoro-4-methylsulfonyl-2,3-dihydrochromene is CS(=O)(=O)C1(F)CCOc2cc(Cl)c(CBr)cc21.
What is the InChIKey of 6-(bromomethyl)-7-chloro-4-fluoro-4-methylsulfonyl-2,3-dihydrochromene?
The InChIKey is ZGXJZZAZDIMADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClFO3S/c1-18(15,16)11(14)2-3-17-10-5-9(13)7(6-12)4-8(10)11/h4-5H,2-3,6H2,1H3.
What are the key properties of 6-(bromomethyl)-7-chloro-4-fluoro-4-methylsulfonyl-2,3-dihydrochromene?
6-(bromomethyl)-7-chloro-4-fluoro-4-methylsulfonyl-2,3-dihydrochromene has a molecular weight of 357.63 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-7-chloro-4-fluoro-4-methylsulfonyl-2,3-dihydrochromene is sourced from PubChem (CID 131984049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).