5-bromo-2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid

C12H9BrFNO5S — CID 43323078

IUPAC5-bromo-2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid
SMILESCc1cc(CS(=O)(=O)c2cc(Br)cc(C(=O)O)c2F)no1
InChIInChI=1S/C12H9BrFNO5S/c1-6-2-8(15-20-6)5-21(18,19)10-4-7(13)3-9(11(10)14)12(16)17/h2-4H,5H2,1H3,(H,16,17)
InChIKeyPBKRLGDFCSRITC-UHFFFAOYSA-N
MW378.18 g/mol
LogP2.56
Rot. Bonds4

About 5-bromo-2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid

5-bromo-2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid (PubChem CID 43323078) has the molecular formula C12H9BrFNO5S and a molecular weight of 378.18 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid
PubChem CID43323078
Molecular FormulaC12H9BrFNO5S
Molecular Weight378.18 g/mol
Exact Mass376.94
IUPAC Name5-bromo-2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid
SMILESCc1cc(CS(=O)(=O)c2cc(Br)cc(C(=O)O)c2F)no1
InChIInChI=1S/C12H9BrFNO5S/c1-6-2-8(15-20-6)5-21(18,19)10-4-7(13)3-9(11(10)14)12(16)17/h2-4H,5H2,1H3,(H,16,17)
InChIKeyPBKRLGDFCSRITC-UHFFFAOYSA-N
XLogP2.56
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.18
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]benzoic acid
CID 43323944
5-bromo-2-fluoro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid
CID 63019066
5-bromo-2-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82858121
4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid
CID 43323646
5-bromo-2-fluoro-3-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 60915571
5-bromo-2-fluoro-3-hexylsulfonylbenzoic acid
CID 43323095
5-bromo-3-(cyclobutylmethylsulfonyl)-2-fluorobenzoic acid
CID 65458774
5-bromo-3-(cyclopentylmethylsulfonyl)-2-fluorobenzoic acid
CID 61345012
5-bromo-2-fluoro-3-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid
CID 81176900
5-bromo-2-fluoro-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 104759163
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]acetic acid
CID 28787877
5-bromo-3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43323099

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 5-bromo-2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid (CID 43323078) is 5-bromo-2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 5-bromo-2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 5-bromo-2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid is Cc1cc(CS(=O)(=O)c2cc(Br)cc(C(=O)O)c2F)no1.
What is the InChIKey of 5-bromo-2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid?
The InChIKey is PBKRLGDFCSRITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO5S/c1-6-2-8(15-20-6)5-21(18,19)10-4-7(13)3-9(11(10)14)12(16)17/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 5-bromo-2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid?
5-bromo-2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid has a molecular weight of 378.18 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 43323078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).