2-(2-ethylsulfonylphenyl)-5-methylsulfinyl-1,3-benzoxazole

C16H15NO4S2 — CID 118100358

IUPAC2-(2-ethylsulfonylphenyl)-5-methylsulfinyl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccccc1-c1nc2cc(S(C)=O)ccc2o1
InChIInChI=1S/C16H15NO4S2/c1-3-23(19,20)15-7-5-4-6-12(15)16-17-13-10-11(22(2)18)8-9-14(13)21-16/h4-10H,3H2,1-2H3
InChIKeyQQOFOZDLRTWMGS-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.03
Rot. Bonds4

About 2-(2-ethylsulfonylphenyl)-5-methylsulfinyl-1,3-benzoxazole

2-(2-ethylsulfonylphenyl)-5-methylsulfinyl-1,3-benzoxazole (PubChem CID 118100358) has the molecular formula C16H15NO4S2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-(2-ethylsulfonylphenyl)-5-methylsulfinyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-ethylsulfonylphenyl)-5-methylsulfinyl-1,3-benzoxazole
PubChem CID118100358
Molecular FormulaC16H15NO4S2
Molecular Weight349.43 g/mol
Exact Mass349.04
IUPAC Name2-(2-ethylsulfonylphenyl)-5-methylsulfinyl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccccc1-c1nc2cc(S(C)=O)ccc2o1
InChIInChI=1S/C16H15NO4S2/c1-3-23(19,20)15-7-5-4-6-12(15)16-17-13-10-11(22(2)18)8-9-14(13)21-16/h4-10H,3H2,1-2H3
InChIKeyQQOFOZDLRTWMGS-UHFFFAOYSA-N
XLogP3.03
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonylphenyl)-5-methylsulfinyl-1,3-benzoxazole?
The IUPAC name of 2-(2-ethylsulfonylphenyl)-5-methylsulfinyl-1,3-benzoxazole (CID 118100358) is 2-(2-ethylsulfonylphenyl)-5-methylsulfinyl-1,3-benzoxazole.
What is the SMILES notation for 2-(2-ethylsulfonylphenyl)-5-methylsulfinyl-1,3-benzoxazole?
The canonical SMILES for 2-(2-ethylsulfonylphenyl)-5-methylsulfinyl-1,3-benzoxazole is CCS(=O)(=O)c1ccccc1-c1nc2cc(S(C)=O)ccc2o1.
What is the InChIKey of 2-(2-ethylsulfonylphenyl)-5-methylsulfinyl-1,3-benzoxazole?
The InChIKey is QQOFOZDLRTWMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S2/c1-3-23(19,20)15-7-5-4-6-12(15)16-17-13-10-11(22(2)18)8-9-14(13)21-16/h4-10H,3H2,1-2H3.
What are the key properties of 2-(2-ethylsulfonylphenyl)-5-methylsulfinyl-1,3-benzoxazole?
2-(2-ethylsulfonylphenyl)-5-methylsulfinyl-1,3-benzoxazole has a molecular weight of 349.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonylphenyl)-5-methylsulfinyl-1,3-benzoxazole is sourced from PubChem (CID 118100358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).