1-(2-bromophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone

C13H15BrO4S — CID 106497076

IUPAC1-(2-bromophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone
SMILESO=C(CS(=O)(=O)CC1CCCO1)c1ccccc1Br
InChIInChI=1S/C13H15BrO4S/c14-12-6-2-1-5-11(12)13(15)9-19(16,17)8-10-4-3-7-18-10/h1-2,5-6,10H,3-4,7-9H2
InChIKeyZTZWZVIXJYWWQM-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.23
Rot. Bonds5

About 1-(2-bromophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone

1-(2-bromophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone (PubChem CID 106497076) has the molecular formula C13H15BrO4S and a molecular weight of 347.23 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone.

Molecular Properties

Compound Name1-(2-bromophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone
PubChem CID106497076
Molecular FormulaC13H15BrO4S
Molecular Weight347.23 g/mol
Exact Mass345.99
IUPAC Name1-(2-bromophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone
SMILESO=C(CS(=O)(=O)CC1CCCO1)c1ccccc1Br
InChIInChI=1S/C13H15BrO4S/c14-12-6-2-1-5-11(12)13(15)9-19(16,17)8-10-4-3-7-18-10/h1-2,5-6,10H,3-4,7-9H2
InChIKeyZTZWZVIXJYWWQM-UHFFFAOYSA-N
XLogP2.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone
CID 106497088
[(2R)-oxolan-2-yl]methyl 2-bromobenzoate
CID 2375210
(2R)-2-[3-(2-bromophenyl)propylsulfonylmethyl]oxolane
CID 99820888
2-(oxolan-2-ylmethylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanone
CID 106497039
N-[2-(aminomethyl)phenyl]-2-(oxolan-2-ylmethylsulfonyl)acetamide
CID 106497396
3-[[(2-bromobenzoyl)amino]carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 46652327
2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 154766964
2-[(4-bromophenyl)sulfonylmethyl]oxolane
CID 15474559
2-bromo-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19120010
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[(2S)-oxolan-2-yl]methylsulfonyl]ethanone
CID 94048261
2-bromo-N-[[(2S)-oxolan-2-yl]methyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 97219383
2-bromo-N-[[(2R)-oxolan-2-yl]methyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 97219384

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone?
The IUPAC name of 1-(2-bromophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone (CID 106497076) is 1-(2-bromophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone.
What is the SMILES notation for 1-(2-bromophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone?
The canonical SMILES for 1-(2-bromophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone is O=C(CS(=O)(=O)CC1CCCO1)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone?
The InChIKey is ZTZWZVIXJYWWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4S/c14-12-6-2-1-5-11(12)13(15)9-19(16,17)8-10-4-3-7-18-10/h1-2,5-6,10H,3-4,7-9H2.
What are the key properties of 1-(2-bromophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone?
1-(2-bromophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone has a molecular weight of 347.23 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone is sourced from PubChem (CID 106497076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).