methyl 3-bromo-4-(oxolan-2-ylmethylsulfonylmethyl)benzoate

C14H17BrO5S — CID 106493670

IUPACmethyl 3-bromo-4-(oxolan-2-ylmethylsulfonylmethyl)benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)CC2CCCO2)c(Br)c1
InChIInChI=1S/C14H17BrO5S/c1-19-14(16)10-4-5-11(13(15)7-10)8-21(17,18)9-12-3-2-6-20-12/h4-5,7,12H,2-3,6,8-9H2,1H3
InChIKeyWUTAIDUDXOFFTG-UHFFFAOYSA-N
MW377.26 g/mol
LogP2.33
Rot. Bonds5

About methyl 3-bromo-4-(oxolan-2-ylmethylsulfonylmethyl)benzoate

methyl 3-bromo-4-(oxolan-2-ylmethylsulfonylmethyl)benzoate (PubChem CID 106493670) has the molecular formula C14H17BrO5S and a molecular weight of 377.26 g/mol. Its IUPAC name is methyl 3-bromo-4-(oxolan-2-ylmethylsulfonylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(oxolan-2-ylmethylsulfonylmethyl)benzoate
PubChem CID106493670
Molecular FormulaC14H17BrO5S
Molecular Weight377.26 g/mol
Exact Mass376.00
IUPAC Namemethyl 3-bromo-4-(oxolan-2-ylmethylsulfonylmethyl)benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)CC2CCCO2)c(Br)c1
InChIInChI=1S/C14H17BrO5S/c1-19-14(16)10-4-5-11(13(15)7-10)8-21(17,18)9-12-3-2-6-20-12/h4-5,7,12H,2-3,6,8-9H2,1H3
InChIKeyWUTAIDUDXOFFTG-UHFFFAOYSA-N
XLogP2.33
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate
CID 102766465
methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate
CID 102766352
methyl 3-bromo-4-(3-methoxypropylsulfonylmethyl)benzoate
CID 102766381
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate
CID 102767879
[4-methoxy-3-(oxolan-2-ylmethylsulfonylmethyl)phenyl]methanamine
CID 106496038
methyl 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]benzoate
CID 102766971
methyl 3-bromo-4-(oxan-4-ylmethoxymethyl)benzoate
CID 102765515
methyl 3-chloro-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812444
methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812443
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate
CID 102768022

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(oxolan-2-ylmethylsulfonylmethyl)benzoate?
The IUPAC name of methyl 3-bromo-4-(oxolan-2-ylmethylsulfonylmethyl)benzoate (CID 106493670) is methyl 3-bromo-4-(oxolan-2-ylmethylsulfonylmethyl)benzoate.
What is the SMILES notation for methyl 3-bromo-4-(oxolan-2-ylmethylsulfonylmethyl)benzoate?
The canonical SMILES for methyl 3-bromo-4-(oxolan-2-ylmethylsulfonylmethyl)benzoate is COC(=O)c1ccc(CS(=O)(=O)CC2CCCO2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-(oxolan-2-ylmethylsulfonylmethyl)benzoate?
The InChIKey is WUTAIDUDXOFFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO5S/c1-19-14(16)10-4-5-11(13(15)7-10)8-21(17,18)9-12-3-2-6-20-12/h4-5,7,12H,2-3,6,8-9H2,1H3.
What are the key properties of methyl 3-bromo-4-(oxolan-2-ylmethylsulfonylmethyl)benzoate?
methyl 3-bromo-4-(oxolan-2-ylmethylsulfonylmethyl)benzoate has a molecular weight of 377.26 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(oxolan-2-ylmethylsulfonylmethyl)benzoate is sourced from PubChem (CID 106493670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).