[(2R)-1-(4-bromophenyl)sulfonylpropan-2-yl] acetate

C11H13BrO4S — CID 154715361

IUPAC[(2R)-1-(4-bromophenyl)sulfonylpropan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrO4S/c1-8(16-9(2)13)7-17(14,15)11-5-3-10(12)4-6-11/h3-6,8H,7H2,1-2H3/t8-/m1/s1
InChIKeyAGWHYXVPEDCEKF-MRVPVSSYSA-N
MW321.19 g/mol
LogP2.17
Rot. Bonds4

About [(2R)-1-(4-bromophenyl)sulfonylpropan-2-yl] acetate

[(2R)-1-(4-bromophenyl)sulfonylpropan-2-yl] acetate (PubChem CID 154715361) has the molecular formula C11H13BrO4S and a molecular weight of 321.19 g/mol. Its IUPAC name is [(2R)-1-(4-bromophenyl)sulfonylpropan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-(4-bromophenyl)sulfonylpropan-2-yl] acetate
PubChem CID154715361
Molecular FormulaC11H13BrO4S
Molecular Weight321.19 g/mol
Exact Mass319.97
IUPAC Name[(2R)-1-(4-bromophenyl)sulfonylpropan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrO4S/c1-8(16-9(2)13)7-17(14,15)11-5-3-10(12)4-6-11/h3-6,8H,7H2,1-2H3/t8-/m1/s1
InChIKeyAGWHYXVPEDCEKF-MRVPVSSYSA-N
XLogP2.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Ethyl 3-[(4-bromophenyl)sulfonyl]propanoate
CID 2054206
Sulfone, 2-acetoxypropyl phenyl
CID 538760
3-(4-Bromobenzenesulfonyl)propanoic acid
CID 838566
2-(4-Bromobenzenesulfonyl)ethan-1-ol
CID 15918507
2-(4-Bromobenzenesulfonyl)-2-methylpropanoic acid
CID 47003218
2-(4-Bromobenzenesulfonyl)acetic acid
CID 7744990
2-(3-Bromobenzenesulfonyl)acetic acid
CID 13165678
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Methyl 2-((4-bromophenyl)sulfonyl)acetate
CID 593405
methyl (2E)-3-[(4-bromophenyl)sulfonyl]prop-2-enoate
CID 806000
Methyl 2-(4-bromophenyl)sulfonyl-2-methylpropanoate
CID 53592635

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-bromophenyl)sulfonylpropan-2-yl] acetate?
The IUPAC name of [(2R)-1-(4-bromophenyl)sulfonylpropan-2-yl] acetate (CID 154715361) is [(2R)-1-(4-bromophenyl)sulfonylpropan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-(4-bromophenyl)sulfonylpropan-2-yl] acetate?
The canonical SMILES for [(2R)-1-(4-bromophenyl)sulfonylpropan-2-yl] acetate is CC(=O)O[C@H](C)CS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of [(2R)-1-(4-bromophenyl)sulfonylpropan-2-yl] acetate?
The InChIKey is AGWHYXVPEDCEKF-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H13BrO4S/c1-8(16-9(2)13)7-17(14,15)11-5-3-10(12)4-6-11/h3-6,8H,7H2,1-2H3/t8-/m1/s1.
What are the key properties of [(2R)-1-(4-bromophenyl)sulfonylpropan-2-yl] acetate?
[(2R)-1-(4-bromophenyl)sulfonylpropan-2-yl] acetate has a molecular weight of 321.19 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-bromophenyl)sulfonylpropan-2-yl] acetate is sourced from PubChem (CID 154715361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).