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

C21H17NO3S — CID 53238821

IUPAC5-ethylsulfonyl-2-(4-phenylphenyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1
InChIInChI=1S/C21H17NO3S/c1-2-26(23,24)18-12-13-20-19(14-18)22-21(25-20)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14H,2H2,1H3
InChIKeyPKHSMOXXPBIKNI-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.96
Rot. Bonds4

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

5-ethylsulfonyl-2-(4-phenylphenyl)-1,3-benzoxazole (PubChem CID 53238821) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-(4-phenylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-ethylsulfonyl-2-(4-phenylphenyl)-1,3-benzoxazole
PubChem CID53238821
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Name5-ethylsulfonyl-2-(4-phenylphenyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1
InChIInChI=1S/C21H17NO3S/c1-2-26(23,24)18-12-13-20-19(14-18)22-21(25-20)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14H,2H2,1H3
InChIKeyPKHSMOXXPBIKNI-UHFFFAOYSA-N
XLogP4.96
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-(4-phenylphenyl)-1,3-benzoxazole?
The IUPAC name of 5-ethylsulfonyl-2-(4-phenylphenyl)-1,3-benzoxazole (CID 53238821) is 5-ethylsulfonyl-2-(4-phenylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 5-ethylsulfonyl-2-(4-phenylphenyl)-1,3-benzoxazole?
The canonical SMILES for 5-ethylsulfonyl-2-(4-phenylphenyl)-1,3-benzoxazole is CCS(=O)(=O)c1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1.
What is the InChIKey of 5-ethylsulfonyl-2-(4-phenylphenyl)-1,3-benzoxazole?
The InChIKey is PKHSMOXXPBIKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S/c1-2-26(23,24)18-12-13-20-19(14-18)22-21(25-20)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14H,2H2,1H3.
What are the key properties of 5-ethylsulfonyl-2-(4-phenylphenyl)-1,3-benzoxazole?
5-ethylsulfonyl-2-(4-phenylphenyl)-1,3-benzoxazole has a molecular weight of 363.44 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-(4-phenylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 53238821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).