5-ethylsulfonyl-3H-1,3-benzoxazol-2-one

C9H9NO4S — CID 2811641

IUPAC5-ethylsulfonyl-3H-1,3-benzoxazol-2-one
SMILESCCS(=O)(=O)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C9H9NO4S/c1-2-15(12,13)6-3-4-8-7(5-6)10-9(11)14-8/h3-5H,2H2,1H3,(H,10,11)
InChIKeyCXFZHSKKIDBVAQ-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.91
Rot. Bonds2

About 5-ethylsulfonyl-3H-1,3-benzoxazol-2-one

5-ethylsulfonyl-3H-1,3-benzoxazol-2-one (PubChem CID 2811641) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is 5-ethylsulfonyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-ethylsulfonyl-3H-1,3-benzoxazol-2-one
PubChem CID2811641
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name5-ethylsulfonyl-3H-1,3-benzoxazol-2-one
SMILESCCS(=O)(=O)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C9H9NO4S/c1-2-15(12,13)6-3-4-8-7(5-6)10-9(11)14-8/h3-5H,2H2,1H3,(H,10,11)
InChIKeyCXFZHSKKIDBVAQ-UHFFFAOYSA-N
XLogP0.91
TPSA80.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-ethylsulfonyl-3H-1,3-benzoxazol-2-one (CID 2811641) is 5-ethylsulfonyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-ethylsulfonyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-ethylsulfonyl-3H-1,3-benzoxazol-2-one is CCS(=O)(=O)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-ethylsulfonyl-3H-1,3-benzoxazol-2-one?
The InChIKey is CXFZHSKKIDBVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c1-2-15(12,13)6-3-4-8-7(5-6)10-9(11)14-8/h3-5H,2H2,1H3,(H,10,11).
What are the key properties of 5-ethylsulfonyl-3H-1,3-benzoxazol-2-one?
5-ethylsulfonyl-3H-1,3-benzoxazol-2-one has a molecular weight of 227.24 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 2811641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).