2-[(3-propan-2-yl-1,2-oxazol-5-yl)methylsulfonyl]acetic acid

C9H13NO5S — CID 25248483

IUPAC2-[(3-propan-2-yl-1,2-oxazol-5-yl)methylsulfonyl]acetic acid
SMILESCC(C)c1cc(CS(=O)(=O)CC(=O)O)on1
InChIInChI=1S/C9H13NO5S/c1-6(2)8-3-7(15-10-8)4-16(13,14)5-9(11)12/h3,6H,4-5H2,1-2H3,(H,11,12)
InChIKeyLPBNDZZAHDEXAO-UHFFFAOYSA-N
MW247.27 g/mol
LogP0.80
Rot. Bonds5

About 2-[(3-propan-2-yl-1,2-oxazol-5-yl)methylsulfonyl]acetic acid

2-[(3-propan-2-yl-1,2-oxazol-5-yl)methylsulfonyl]acetic acid (PubChem CID 25248483) has the molecular formula C9H13NO5S and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-[(3-propan-2-yl-1,2-oxazol-5-yl)methylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[(3-propan-2-yl-1,2-oxazol-5-yl)methylsulfonyl]acetic acid
PubChem CID25248483
Molecular FormulaC9H13NO5S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Name2-[(3-propan-2-yl-1,2-oxazol-5-yl)methylsulfonyl]acetic acid
SMILESCC(C)c1cc(CS(=O)(=O)CC(=O)O)on1
InChIInChI=1S/C9H13NO5S/c1-6(2)8-3-7(15-10-8)4-16(13,14)5-9(11)12/h3,6H,4-5H2,1-2H3,(H,11,12)
InChIKeyLPBNDZZAHDEXAO-UHFFFAOYSA-N
XLogP0.80
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-propan-2-yl-1,2-oxazol-5-yl)methylsulfonyl]acetic acid?
The IUPAC name of 2-[(3-propan-2-yl-1,2-oxazol-5-yl)methylsulfonyl]acetic acid (CID 25248483) is 2-[(3-propan-2-yl-1,2-oxazol-5-yl)methylsulfonyl]acetic acid.
What is the SMILES notation for 2-[(3-propan-2-yl-1,2-oxazol-5-yl)methylsulfonyl]acetic acid?
The canonical SMILES for 2-[(3-propan-2-yl-1,2-oxazol-5-yl)methylsulfonyl]acetic acid is CC(C)c1cc(CS(=O)(=O)CC(=O)O)on1.
What is the InChIKey of 2-[(3-propan-2-yl-1,2-oxazol-5-yl)methylsulfonyl]acetic acid?
The InChIKey is LPBNDZZAHDEXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S/c1-6(2)8-3-7(15-10-8)4-16(13,14)5-9(11)12/h3,6H,4-5H2,1-2H3,(H,11,12).
What are the key properties of 2-[(3-propan-2-yl-1,2-oxazol-5-yl)methylsulfonyl]acetic acid?
2-[(3-propan-2-yl-1,2-oxazol-5-yl)methylsulfonyl]acetic acid has a molecular weight of 247.27 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propan-2-yl-1,2-oxazol-5-yl)methylsulfonyl]acetic acid is sourced from PubChem (CID 25248483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).