4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)butanoic acid

C12H13NO5S — CID 81434264

IUPAC4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)butanoic acid
SMILESCS(=O)(=O)c1ccc2oc(CCCC(=O)O)nc2c1
InChIInChI=1S/C12H13NO5S/c1-19(16,17)8-5-6-10-9(7-8)13-11(18-10)3-2-4-12(14)15/h5-7H,2-4H2,1H3,(H,14,15)
InChIKeyLDMGLXRCNIOJFN-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.64
Rot. Bonds5

About 4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)butanoic acid

4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)butanoic acid (PubChem CID 81434264) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is 4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)butanoic acid
PubChem CID81434264
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Name4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)butanoic acid
SMILESCS(=O)(=O)c1ccc2oc(CCCC(=O)O)nc2c1
InChIInChI=1S/C12H13NO5S/c1-19(16,17)8-5-6-10-9(7-8)13-11(18-10)3-2-4-12(14)15/h5-7H,2-4H2,1H3,(H,14,15)
InChIKeyLDMGLXRCNIOJFN-UHFFFAOYSA-N
XLogP1.64
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-chloro-1,3-benzoxazol-2-yl)butanoic acid
CID 28930919
N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]ethanamine
CID 81434082
5-ethylsulfonyl-2-hexyl-1,3-benzoxazole
CID 68741368
4-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]butanoic acid
CID 11947956
3-(5-ethyl-1,3-benzoxazol-2-yl)propanoic acid
CID 79017178
3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid
CID 43554566
6-(1,3-benzoxazol-2-yl)hexanoic acid
CID 18979147
4-(2-methyl-4-methylsulfonylphenyl)butanoic acid
CID 117394411
N-[(5-methylsulfonyl-1,3-benzoxazol-2-yl)methyl]butan-2-amine
CID 81433352
2-butyl-1,3-benzoxazole-5-carboxylic acid
CID 2763366
2-amino-1-(5-methylsulfonyl-1,3-benzoxazol-2-yl)ethanol
CID 81433445
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)butanoic acid?
The IUPAC name of 4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)butanoic acid (CID 81434264) is 4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)butanoic acid.
What is the SMILES notation for 4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)butanoic acid?
The canonical SMILES for 4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)butanoic acid is CS(=O)(=O)c1ccc2oc(CCCC(=O)O)nc2c1.
What is the InChIKey of 4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)butanoic acid?
The InChIKey is LDMGLXRCNIOJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-19(16,17)8-5-6-10-9(7-8)13-11(18-10)3-2-4-12(14)15/h5-7H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)butanoic acid?
4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)butanoic acid has a molecular weight of 283.31 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)butanoic acid is sourced from PubChem (CID 81434264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).