methyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate

C11H13BrO4S2 — CID 81091513

IUPACmethyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate
SMILESCOC(=O)C(Br)CSc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H13BrO4S2/c1-16-11(13)10(12)7-17-8-3-5-9(6-4-8)18(2,14)15/h3-6,10H,7H2,1-2H3
InChIKeyWEUCFJLJTDTZTA-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.12
Rot. Bonds5

About methyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate

methyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate (PubChem CID 81091513) has the molecular formula C11H13BrO4S2 and a molecular weight of 353.26 g/mol. Its IUPAC name is methyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate
PubChem CID81091513
Molecular FormulaC11H13BrO4S2
Molecular Weight353.26 g/mol
Exact Mass351.94
IUPAC Namemethyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate
SMILESCOC(=O)C(Br)CSc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H13BrO4S2/c1-16-11(13)10(12)7-17-8-3-5-9(6-4-8)18(2,14)15/h3-6,10H,7H2,1-2H3
InChIKeyWEUCFJLJTDTZTA-UHFFFAOYSA-N
XLogP2.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate
CID 81091387
methyl 3-(4-amino-3-methylphenyl)sulfanyl-2-bromopropanoate
CID 81091832
(2R)-1-(4-methylsulfonylphenyl)sulfanylpropan-2-ol
CID 106933378
ethyl 2-(ethylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 63238103
methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 63237839
N-methyl-1-(4-methylsulfonylphenyl)sulfanylpropan-2-amine
CID 64626576
3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfanylbutan-2-amine
CID 64625979
methyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 79629940
methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 62403473
methyl 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoate
CID 66113345
2-amino-3-(4-methylsulfonylphenyl)sulfanylpropanenitrile
CID 63238056
methyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 139716321

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate?
The IUPAC name of methyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate (CID 81091513) is methyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate?
The canonical SMILES for methyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate is COC(=O)C(Br)CSc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate?
The InChIKey is WEUCFJLJTDTZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4S2/c1-16-11(13)10(12)7-17-8-3-5-9(6-4-8)18(2,14)15/h3-6,10H,7H2,1-2H3.
What are the key properties of methyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate?
methyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate has a molecular weight of 353.26 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate is sourced from PubChem (CID 81091513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).