4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoic acid

C13H14BrNO6S — CID 135316281

IUPAC4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoic acid
SMILESCC(CCn1c(=O)oc2cc(Br)ccc21)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C13H14BrNO6S/c1-13(11(16)17,22(2,19)20)5-6-15-9-4-3-8(14)7-10(9)21-12(15)18/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyIRAGOLZFXLHLKP-UHFFFAOYSA-N
MW392.23 g/mol
LogP1.63
Rot. Bonds5

About 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoic acid

4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoic acid (PubChem CID 135316281) has the molecular formula C13H14BrNO6S and a molecular weight of 392.23 g/mol. Its IUPAC name is 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoic acid
PubChem CID135316281
Molecular FormulaC13H14BrNO6S
Molecular Weight392.23 g/mol
Exact Mass390.97
IUPAC Name4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoic acid
SMILESCC(CCn1c(=O)oc2cc(Br)ccc21)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C13H14BrNO6S/c1-13(11(16)17,22(2,19)20)5-6-15-9-4-3-8(14)7-10(9)21-12(15)18/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyIRAGOLZFXLHLKP-UHFFFAOYSA-N
XLogP1.63
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoate
CID 126649441
6-bromo-3-butyl-1,3-benzoxazol-2-one
CID 3121349
(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl-diethylazanium
CID 6989964
tert-butyl 4-[(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazine-1-carboxylate
CID 36697542
6-bromo-3-[(4-fluorophenyl)sulfanylmethyl]-1,3-benzoxazol-2-one
CID 23908562
6-(1-bromo-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one
CID 104521568
5-bromo-3-(2-hydroxyethyl)-1,3-benzoxazol-2-one
CID 169260396
5-bromo-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one
CID 118253847
3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062882
6-bromo-3-(piperidin-1-ium-1-ylmethyl)-1,3-benzoxazol-2-one
CID 6990516
4-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65297645
6-(1-hydroxy-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one
CID 104521176

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoic acid?
The IUPAC name of 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoic acid (CID 135316281) is 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoic acid.
What is the SMILES notation for 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoic acid?
The canonical SMILES for 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoic acid is CC(CCn1c(=O)oc2cc(Br)ccc21)(C(=O)O)S(C)(=O)=O.
What is the InChIKey of 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoic acid?
The InChIKey is IRAGOLZFXLHLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO6S/c1-13(11(16)17,22(2,19)20)5-6-15-9-4-3-8(14)7-10(9)21-12(15)18/h3-4,7H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoic acid?
4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoic acid has a molecular weight of 392.23 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoic acid is sourced from PubChem (CID 135316281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).