(2S)-2-(2-bromo-5-methylsulfonylphenoxy)oxane

C12H15BrO4S — CID 125486250

IUPAC(2S)-2-(2-bromo-5-methylsulfonylphenoxy)oxane
SMILESCS(=O)(=O)c1ccc(Br)c(O[C@H]2CCCCO2)c1
InChIInChI=1S/C12H15BrO4S/c1-18(14,15)9-5-6-10(13)11(8-9)17-12-4-2-3-7-16-12/h5-6,8,12H,2-4,7H2,1H3/t12-/m0/s1
InChIKeyYOFRRPIAVFQTKO-LBPRGKRZSA-N
MW335.22 g/mol
LogP2.76
Rot. Bonds3

About (2S)-2-(2-bromo-5-methylsulfonylphenoxy)oxane

(2S)-2-(2-bromo-5-methylsulfonylphenoxy)oxane (PubChem CID 125486250) has the molecular formula C12H15BrO4S and a molecular weight of 335.22 g/mol. Its IUPAC name is (2S)-2-(2-bromo-5-methylsulfonylphenoxy)oxane.

Molecular Properties

Compound Name(2S)-2-(2-bromo-5-methylsulfonylphenoxy)oxane
PubChem CID125486250
Molecular FormulaC12H15BrO4S
Molecular Weight335.22 g/mol
Exact Mass333.99
IUPAC Name(2S)-2-(2-bromo-5-methylsulfonylphenoxy)oxane
SMILESCS(=O)(=O)c1ccc(Br)c(O[C@H]2CCCCO2)c1
InChIInChI=1S/C12H15BrO4S/c1-18(14,15)9-5-6-10(13)11(8-9)17-12-4-2-3-7-16-12/h5-6,8,12H,2-4,7H2,1H3/t12-/m0/s1
InChIKeyYOFRRPIAVFQTKO-LBPRGKRZSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-bromo-5-methylsulfonylphenoxy)oxane?
The IUPAC name of (2S)-2-(2-bromo-5-methylsulfonylphenoxy)oxane (CID 125486250) is (2S)-2-(2-bromo-5-methylsulfonylphenoxy)oxane.
What is the SMILES notation for (2S)-2-(2-bromo-5-methylsulfonylphenoxy)oxane?
The canonical SMILES for (2S)-2-(2-bromo-5-methylsulfonylphenoxy)oxane is CS(=O)(=O)c1ccc(Br)c(O[C@H]2CCCCO2)c1.
What is the InChIKey of (2S)-2-(2-bromo-5-methylsulfonylphenoxy)oxane?
The InChIKey is YOFRRPIAVFQTKO-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15BrO4S/c1-18(14,15)9-5-6-10(13)11(8-9)17-12-4-2-3-7-16-12/h5-6,8,12H,2-4,7H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-(2-bromo-5-methylsulfonylphenoxy)oxane?
(2S)-2-(2-bromo-5-methylsulfonylphenoxy)oxane has a molecular weight of 335.22 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-bromo-5-methylsulfonylphenoxy)oxane is sourced from PubChem (CID 125486250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).