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

C17H17NO3S — CID 24970856

IUPAC2-(4-ethylphenyl)-5-ethylsulfonyl-1,3-benzoxazole
SMILESCCc1ccc(-c2nc3cc(S(=O)(=O)CC)ccc3o2)cc1
InChIInChI=1S/C17H17NO3S/c1-3-12-5-7-13(8-6-12)17-18-15-11-14(22(19,20)4-2)9-10-16(15)21-17/h5-11H,3-4H2,1-2H3
InChIKeyXBVBRFKAYPXIAF-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.85
Rot. Bonds4

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

2-(4-ethylphenyl)-5-ethylsulfonyl-1,3-benzoxazole (PubChem CID 24970856) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-5-ethylsulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-ethylphenyl)-5-ethylsulfonyl-1,3-benzoxazole
PubChem CID24970856
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name2-(4-ethylphenyl)-5-ethylsulfonyl-1,3-benzoxazole
SMILESCCc1ccc(-c2nc3cc(S(=O)(=O)CC)ccc3o2)cc1
InChIInChI=1S/C17H17NO3S/c1-3-12-5-7-13(8-6-12)17-18-15-11-14(22(19,20)4-2)9-10-16(15)21-17/h5-11H,3-4H2,1-2H3
InChIKeyXBVBRFKAYPXIAF-UHFFFAOYSA-N
XLogP3.85
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-5-ethylsulfonyl-1,3-benzoxazole?
The IUPAC name of 2-(4-ethylphenyl)-5-ethylsulfonyl-1,3-benzoxazole (CID 24970856) is 2-(4-ethylphenyl)-5-ethylsulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-(4-ethylphenyl)-5-ethylsulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-(4-ethylphenyl)-5-ethylsulfonyl-1,3-benzoxazole is CCc1ccc(-c2nc3cc(S(=O)(=O)CC)ccc3o2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-5-ethylsulfonyl-1,3-benzoxazole?
The InChIKey is XBVBRFKAYPXIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-3-12-5-7-13(8-6-12)17-18-15-11-14(22(19,20)4-2)9-10-16(15)21-17/h5-11H,3-4H2,1-2H3.
What are the key properties of 2-(4-ethylphenyl)-5-ethylsulfonyl-1,3-benzoxazole?
2-(4-ethylphenyl)-5-ethylsulfonyl-1,3-benzoxazole has a molecular weight of 315.39 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-5-ethylsulfonyl-1,3-benzoxazole is sourced from PubChem (CID 24970856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).