5-(2-hydroxyethylsulfonyl)-3H-1,3-benzoxazol-2-one

C9H9NO5S — CID 840253

IUPAC5-(2-hydroxyethylsulfonyl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(S(=O)(=O)CCO)ccc2o1
InChIInChI=1S/C9H9NO5S/c11-3-4-16(13,14)6-1-2-8-7(5-6)10-9(12)15-8/h1-2,5,11H,3-4H2,(H,10,12)
InChIKeyISHPWNGFVKNMRV-UHFFFAOYSA-N
MW243.24 g/mol
LogP-0.11
Rot. Bonds3

About 5-(2-hydroxyethylsulfonyl)-3H-1,3-benzoxazol-2-one

5-(2-hydroxyethylsulfonyl)-3H-1,3-benzoxazol-2-one (PubChem CID 840253) has the molecular formula C9H9NO5S and a molecular weight of 243.24 g/mol. Its IUPAC name is 5-(2-hydroxyethylsulfonyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(2-hydroxyethylsulfonyl)-3H-1,3-benzoxazol-2-one
PubChem CID840253
Molecular FormulaC9H9NO5S
Molecular Weight243.24 g/mol
Exact Mass243.02
IUPAC Name5-(2-hydroxyethylsulfonyl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(S(=O)(=O)CCO)ccc2o1
InChIInChI=1S/C9H9NO5S/c11-3-4-16(13,14)6-1-2-8-7(5-6)10-9(12)15-8/h1-2,5,11H,3-4H2,(H,10,12)
InChIKeyISHPWNGFVKNMRV-UHFFFAOYSA-N
XLogP-0.11
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethylsulfonyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-(2-hydroxyethylsulfonyl)-3H-1,3-benzoxazol-2-one (CID 840253) is 5-(2-hydroxyethylsulfonyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(2-hydroxyethylsulfonyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(2-hydroxyethylsulfonyl)-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(S(=O)(=O)CCO)ccc2o1.
What is the InChIKey of 5-(2-hydroxyethylsulfonyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is ISHPWNGFVKNMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5S/c11-3-4-16(13,14)6-1-2-8-7(5-6)10-9(12)15-8/h1-2,5,11H,3-4H2,(H,10,12).
What are the key properties of 5-(2-hydroxyethylsulfonyl)-3H-1,3-benzoxazol-2-one?
5-(2-hydroxyethylsulfonyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 243.24 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethylsulfonyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 840253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).