3-[3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid

C14H15BrFNO6S — CID 118050438

IUPAC3-[3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
SMILESCC(CC1CN(c2ccc(Br)c(F)c2)C(=O)O1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C14H15BrFNO6S/c1-14(12(18)19,24(2,21)22)6-9-7-17(13(20)23-9)8-3-4-10(15)11(16)5-8/h3-5,9H,6-7H2,1-2H3,(H,18,19)
InChIKeyCQHXXFFCRFURCG-UHFFFAOYSA-N
MW424.24 g/mol
LogP2.19
Rot. Bonds5

About 3-[3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid

3-[3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid (PubChem CID 118050438) has the molecular formula C14H15BrFNO6S and a molecular weight of 424.24 g/mol. Its IUPAC name is 3-[3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid.

Molecular Properties

Compound Name3-[3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
PubChem CID118050438
Molecular FormulaC14H15BrFNO6S
Molecular Weight424.24 g/mol
Exact Mass422.98
IUPAC Name3-[3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
SMILESCC(CC1CN(c2ccc(Br)c(F)c2)C(=O)O1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C14H15BrFNO6S/c1-14(12(18)19,24(2,21)22)6-9-7-17(13(20)23-9)8-3-4-10(15)11(16)5-8/h3-5,9H,6-7H2,1-2H3,(H,18,19)
InChIKeyCQHXXFFCRFURCG-UHFFFAOYSA-N
XLogP2.19
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The IUPAC name of 3-[3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid (CID 118050438) is 3-[3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid.
What is the SMILES notation for 3-[3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The canonical SMILES for 3-[3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid is CC(CC1CN(c2ccc(Br)c(F)c2)C(=O)O1)(C(=O)O)S(C)(=O)=O.
What is the InChIKey of 3-[3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
The InChIKey is CQHXXFFCRFURCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO6S/c1-14(12(18)19,24(2,21)22)6-9-7-17(13(20)23-9)8-3-4-10(15)11(16)5-8/h3-5,9H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?
3-[3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid has a molecular weight of 424.24 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid is sourced from PubChem (CID 118050438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).