methyl 2-[(2-bromophenyl)methylsulfonyl]acetate

C10H11BrO4S — CID 15626801

IUPACmethyl 2-[(2-bromophenyl)methylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)Cc1ccccc1Br
InChIInChI=1S/C10H11BrO4S/c1-15-10(12)7-16(13,14)6-8-4-2-3-5-9(8)11/h2-5H,6-7H2,1H3
InChIKeyLGFSTUKZXSWTON-UHFFFAOYSA-N
MW307.16 g/mol
LogP1.54
Rot. Bonds4

About methyl 2-[(2-bromophenyl)methylsulfonyl]acetate

methyl 2-[(2-bromophenyl)methylsulfonyl]acetate (PubChem CID 15626801) has the molecular formula C10H11BrO4S and a molecular weight of 307.16 g/mol. Its IUPAC name is methyl 2-[(2-bromophenyl)methylsulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-bromophenyl)methylsulfonyl]acetate
PubChem CID15626801
Molecular FormulaC10H11BrO4S
Molecular Weight307.16 g/mol
Exact Mass305.96
IUPAC Namemethyl 2-[(2-bromophenyl)methylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)Cc1ccccc1Br
InChIInChI=1S/C10H11BrO4S/c1-15-10(12)7-16(13,14)6-8-4-2-3-5-9(8)11/h2-5H,6-7H2,1H3
InChIKeyLGFSTUKZXSWTON-UHFFFAOYSA-N
XLogP1.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.16
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-bromophenyl)methylsulfamoyl]acetate
CID 61414007
methyl 6-(2-bromophenyl)-4-oxohexanoate
CID 63899687
methyl 2-[(3-cyano-2-fluorophenyl)methylsulfonyl]acetate
CID 107120019
methyl 2-[(3-amino-4-bromophenyl)methylsulfonyl]acetate
CID 113335433
methyl 4-[(2-bromophenyl)methylsulfamoyl]butanoate
CID 61457372
methyl (Z)-5-(2-bromophenyl)pent-3-enoate
CID 117267944
methyl 2-(benzenesulfonylmethylsulfonyl)acetate
CID 15026753
methyl 2-[2-(2-methylsulfonylethylsulfonylmethyl)phenyl]acetate
CID 115461314
methyl 2-[2-(butylsulfonylmethyl)phenyl]acetate
CID 115461291
methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
1-bromo-2-(nonylsulfonylmethyl)benzene
CID 167684475
methyl 3-[(4-amino-2-bromophenyl)methylsulfonyl]propanoate
CID 54918510

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromophenyl)methylsulfonyl]acetate?
The IUPAC name of methyl 2-[(2-bromophenyl)methylsulfonyl]acetate (CID 15626801) is methyl 2-[(2-bromophenyl)methylsulfonyl]acetate.
What is the SMILES notation for methyl 2-[(2-bromophenyl)methylsulfonyl]acetate?
The canonical SMILES for methyl 2-[(2-bromophenyl)methylsulfonyl]acetate is COC(=O)CS(=O)(=O)Cc1ccccc1Br.
What is the InChIKey of methyl 2-[(2-bromophenyl)methylsulfonyl]acetate?
The InChIKey is LGFSTUKZXSWTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO4S/c1-15-10(12)7-16(13,14)6-8-4-2-3-5-9(8)11/h2-5H,6-7H2,1H3.
What are the key properties of methyl 2-[(2-bromophenyl)methylsulfonyl]acetate?
methyl 2-[(2-bromophenyl)methylsulfonyl]acetate has a molecular weight of 307.16 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromophenyl)methylsulfonyl]acetate is sourced from PubChem (CID 15626801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).