benzyl (2R)-4-bromo-2-methyl-2-methylsulfonylbutanoate

C13H17BrO4S — CID 67248879

IUPACbenzyl (2R)-4-bromo-2-methyl-2-methylsulfonylbutanoate
SMILESC[C@@](CCBr)(C(=O)OCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C13H17BrO4S/c1-13(8-9-14,19(2,16)17)12(15)18-10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3/t13-/m1/s1
InChIKeyXINLCXXTJRYFGP-CYBMUJFWSA-N
MW349.25 g/mol
LogP2.32
Rot. Bonds6

About benzyl (2R)-4-bromo-2-methyl-2-methylsulfonylbutanoate

benzyl (2R)-4-bromo-2-methyl-2-methylsulfonylbutanoate (PubChem CID 67248879) has the molecular formula C13H17BrO4S and a molecular weight of 349.25 g/mol. Its IUPAC name is benzyl (2R)-4-bromo-2-methyl-2-methylsulfonylbutanoate.

Molecular Properties

Compound Namebenzyl (2R)-4-bromo-2-methyl-2-methylsulfonylbutanoate
PubChem CID67248879
Molecular FormulaC13H17BrO4S
Molecular Weight349.25 g/mol
Exact Mass348.00
IUPAC Namebenzyl (2R)-4-bromo-2-methyl-2-methylsulfonylbutanoate
SMILESC[C@@](CCBr)(C(=O)OCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C13H17BrO4S/c1-13(8-9-14,19(2,16)17)12(15)18-10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3/t13-/m1/s1
InChIKeyXINLCXXTJRYFGP-CYBMUJFWSA-N
XLogP2.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-amino-2-hydroxypropanoate
CID 67630480
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CID 174747331
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
benzyl 2-amino-2-methylpentanoate
CID 61276990
dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate
CID 10185803
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
benzyl 3-amino-2-iodo-2-methylpropanoate
CID 146339720
benzyl 2,2-dimethyl-5-oxopentanoate
CID 86616388
ethyl 2-methyl-2-methylsulfonyl-4-(6-phenyl-3-pyridinyl)butanoate
CID 170986767

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-bromo-2-methyl-2-methylsulfonylbutanoate?
The IUPAC name of benzyl (2R)-4-bromo-2-methyl-2-methylsulfonylbutanoate (CID 67248879) is benzyl (2R)-4-bromo-2-methyl-2-methylsulfonylbutanoate.
What is the SMILES notation for benzyl (2R)-4-bromo-2-methyl-2-methylsulfonylbutanoate?
The canonical SMILES for benzyl (2R)-4-bromo-2-methyl-2-methylsulfonylbutanoate is C[C@@](CCBr)(C(=O)OCc1ccccc1)S(C)(=O)=O.
What is the InChIKey of benzyl (2R)-4-bromo-2-methyl-2-methylsulfonylbutanoate?
The InChIKey is XINLCXXTJRYFGP-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H17BrO4S/c1-13(8-9-14,19(2,16)17)12(15)18-10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3/t13-/m1/s1.
What are the key properties of benzyl (2R)-4-bromo-2-methyl-2-methylsulfonylbutanoate?
benzyl (2R)-4-bromo-2-methyl-2-methylsulfonylbutanoate has a molecular weight of 349.25 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4-bromo-2-methyl-2-methylsulfonylbutanoate is sourced from PubChem (CID 67248879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).