2-(4-chlorophenyl)-5-ethylsulfonyl-1,3-benzoxazole

C15H12ClNO3S — CID 24970899

IUPAC2-(4-chlorophenyl)-5-ethylsulfonyl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C15H12ClNO3S/c1-2-21(18,19)12-7-8-14-13(9-12)17-15(20-14)10-3-5-11(16)6-4-10/h3-9H,2H2,1H3
InChIKeyHRBNFIXYNSAXBD-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.94
Rot. Bonds3

About 2-(4-chlorophenyl)-5-ethylsulfonyl-1,3-benzoxazole

2-(4-chlorophenyl)-5-ethylsulfonyl-1,3-benzoxazole (PubChem CID 24970899) has the molecular formula C15H12ClNO3S and a molecular weight of 321.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-ethylsulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-ethylsulfonyl-1,3-benzoxazole
PubChem CID24970899
Molecular FormulaC15H12ClNO3S
Molecular Weight321.79 g/mol
Exact Mass321.02
IUPAC Name2-(4-chlorophenyl)-5-ethylsulfonyl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C15H12ClNO3S/c1-2-21(18,19)12-7-8-14-13(9-12)17-15(20-14)10-3-5-11(16)6-4-10/h3-9H,2H2,1H3
InChIKeyHRBNFIXYNSAXBD-UHFFFAOYSA-N
XLogP3.94
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-ethylsulfonyl-1,3-benzoxazole?
The IUPAC name of 2-(4-chlorophenyl)-5-ethylsulfonyl-1,3-benzoxazole (CID 24970899) is 2-(4-chlorophenyl)-5-ethylsulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-ethylsulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-ethylsulfonyl-1,3-benzoxazole is CCS(=O)(=O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1.
What is the InChIKey of 2-(4-chlorophenyl)-5-ethylsulfonyl-1,3-benzoxazole?
The InChIKey is HRBNFIXYNSAXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c1-2-21(18,19)12-7-8-14-13(9-12)17-15(20-14)10-3-5-11(16)6-4-10/h3-9H,2H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-ethylsulfonyl-1,3-benzoxazole?
2-(4-chlorophenyl)-5-ethylsulfonyl-1,3-benzoxazole has a molecular weight of 321.79 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-ethylsulfonyl-1,3-benzoxazole is sourced from PubChem (CID 24970899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).