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

C₁₄H₁₅BrFNO₆S — CID 118050437

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

(2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid (PubChem CID 118050437) has the molecular formula C₁₄H₁₅BrFNO₆S and a molecular weight of 424.24 g/mol. Its IUPAC name is (2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
• PubChem CID: 118050437
• Molecular Formula: C₁₄H₁₅BrFNO₆S
• Molecular Weight: 424.24 g/mol
• Exact Mass: 422.98
• IUPAC Name: (2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
• SMILES: C[C@@](C[C@H]1CN(c2ccc(Br)c(F)c2)C(=O)O1)(C(=O)O)S(C)(=O)=O
• InChI: 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)/t9-,14+/m0/s1
• InChIKey: CQHXXFFCRFURCG-LKFCYVNXSA-N
• XLogP: 2.19
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.24
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?

The IUPAC name of (2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid (CID 118050437) is (2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid.

What is the SMILES notation for (2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?

The canonical SMILES for (2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid is C[C@@](C[C@H]1CN(c2ccc(Br)c(F)c2)C(=O)O1)(C(=O)O)S(C)(=O)=O.

What is the InChIKey of (2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?

The InChIKey is CQHXXFFCRFURCG-LKFCYVNXSA-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)/t9-,14+/m0/s1.

What are the key properties of (2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid?

(2R)-3-[(5S)-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 (2R)-3-[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoic acid is sourced from PubChem (CID 118050437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118050437 — identifiers, structure, computed properties (public domain)

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