2-[2-(4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]propanoic acid

C17H15NO5S — CID 3042890

IUPAC2-[2-(4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2oc(-c3ccc(S(C)(=O)=O)cc3)nc2c1
InChIInChI=1S/C17H15NO5S/c1-10(17(19)20)12-5-8-15-14(9-12)18-16(23-15)11-3-6-13(7-4-11)24(2,21)22/h3-10H,1-2H3,(H,19,20)
InChIKeyXHVPXKQOWIHLEO-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.09
Rot. Bonds4

About 2-[2-(4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]propanoic acid

2-[2-(4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]propanoic acid (PubChem CID 3042890) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-[2-(4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]propanoic acid
PubChem CID3042890
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Name2-[2-(4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2oc(-c3ccc(S(C)(=O)=O)cc3)nc2c1
InChIInChI=1S/C17H15NO5S/c1-10(17(19)20)12-5-8-15-14(9-12)18-16(23-15)11-3-6-13(7-4-11)24(2,21)22/h3-10H,1-2H3,(H,19,20)
InChIKeyXHVPXKQOWIHLEO-UHFFFAOYSA-N
XLogP3.09
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]propanoic acid?
The IUPAC name of 2-[2-(4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]propanoic acid (CID 3042890) is 2-[2-(4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]propanoic acid.
What is the SMILES notation for 2-[2-(4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]propanoic acid?
The canonical SMILES for 2-[2-(4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]propanoic acid is CC(C(=O)O)c1ccc2oc(-c3ccc(S(C)(=O)=O)cc3)nc2c1.
What is the InChIKey of 2-[2-(4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]propanoic acid?
The InChIKey is XHVPXKQOWIHLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-10(17(19)20)12-5-8-15-14(9-12)18-16(23-15)11-3-6-13(7-4-11)24(2,21)22/h3-10H,1-2H3,(H,19,20).
What are the key properties of 2-[2-(4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]propanoic acid?
2-[2-(4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]propanoic acid has a molecular weight of 345.38 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylsulfonylphenyl)-1,3-benzoxazol-5-yl]propanoic acid is sourced from PubChem (CID 3042890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).