(2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one

C11H13BrO3S — CID 124508240

IUPAC(2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one
SMILESCCS(=O)(=O)[C@@H](C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrO3S/c1-3-16(14,15)8(2)11(13)9-4-6-10(12)7-5-9/h4-8H,3H2,1-2H3/t8-/m0/s1
InChIKeySJBIHRGWKJCTLY-QMMMGPOBSA-N
MW305.19 g/mol
LogP2.45
Rot. Bonds4

About (2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one

(2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one (PubChem CID 124508240) has the molecular formula C11H13BrO3S and a molecular weight of 305.19 g/mol. Its IUPAC name is (2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one
PubChem CID124508240
Molecular FormulaC11H13BrO3S
Molecular Weight305.19 g/mol
Exact Mass303.98
IUPAC Name(2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one
SMILESCCS(=O)(=O)[C@@H](C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrO3S/c1-3-16(14,15)8(2)11(13)9-4-6-10(12)7-5-9/h4-8H,3H2,1-2H3/t8-/m0/s1
InChIKeySJBIHRGWKJCTLY-QMMMGPOBSA-N
XLogP2.45
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-2-butylsulfonylpropan-1-one
CID 64636147
1-(4-bromophenyl)-2-(2-methylsulfonylethylsulfonyl)propan-1-one
CID 64643524
1-(4-bromophenyl)-2-ethylbutane-1,3-dione
CID 22959125
2-butylsulfonyl-1-phenylpropan-1-one
CID 64636336
1-(4-bromophenyl)-2-[2-methylpropyl(propan-2-yl)amino]propan-1-one
CID 63568429
1-(4-ethylphenyl)-2-methylsulfonylpropan-1-one
CID 62784024
ethyl 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfonylacetate
CID 64636356
1-(4-bromophenyl)-2-tert-butylsulfinylpropan-1-one
CID 64640875
3-(4-bromophenyl)-2-methyl-3-oxopropanenitrile
CID 11264891
1-(4-bromophenyl)-2-propan-2-ylsulfanylpropan-1-one
CID 60884961
2-(4-bromophenyl)sulfonylpentan-3-one
CID 64866533
1-(4-bromophenyl)-2-[1-methoxypropan-2-yl(methyl)amino]propan-1-one
CID 54946475

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one?
The IUPAC name of (2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one (CID 124508240) is (2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one.
What is the SMILES notation for (2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one?
The canonical SMILES for (2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one is CCS(=O)(=O)[C@@H](C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of (2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one?
The InChIKey is SJBIHRGWKJCTLY-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13BrO3S/c1-3-16(14,15)8(2)11(13)9-4-6-10(12)7-5-9/h4-8H,3H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one?
(2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one has a molecular weight of 305.19 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one is sourced from PubChem (CID 124508240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).