2-[2-(4-chlorophenyl)sulfonylethyl]-1,3-benzoxazole

C15H12ClNO3S — CID 589412

IUPAC2-[2-(4-chlorophenyl)sulfonylethyl]-1,3-benzoxazole
SMILESO=S(=O)(CCc1nc2ccccc2o1)c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClNO3S/c16-11-5-7-12(8-6-11)21(18,19)10-9-15-17-13-3-1-2-4-14(13)20-15/h1-8H,9-10H2
InChIKeyORDNEILHYNVPEG-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.50
Rot. Bonds4

About 2-[2-(4-chlorophenyl)sulfonylethyl]-1,3-benzoxazole

2-[2-(4-chlorophenyl)sulfonylethyl]-1,3-benzoxazole (PubChem CID 589412) has the molecular formula C15H12ClNO3S and a molecular weight of 321.79 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfonylethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfonylethyl]-1,3-benzoxazole
PubChem CID589412
Molecular FormulaC15H12ClNO3S
Molecular Weight321.79 g/mol
Exact Mass321.02
IUPAC Name2-[2-(4-chlorophenyl)sulfonylethyl]-1,3-benzoxazole
SMILESO=S(=O)(CCc1nc2ccccc2o1)c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClNO3S/c16-11-5-7-12(8-6-11)21(18,19)10-9-15-17-13-3-1-2-4-14(13)20-15/h1-8H,9-10H2
InChIKeyORDNEILHYNVPEG-UHFFFAOYSA-N
XLogP3.50
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethyl]-1,3-benzoxazole (CID 589412) is 2-[2-(4-chlorophenyl)sulfonylethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfonylethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfonylethyl]-1,3-benzoxazole is O=S(=O)(CCc1nc2ccccc2o1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfonylethyl]-1,3-benzoxazole?
The InChIKey is ORDNEILHYNVPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c16-11-5-7-12(8-6-11)21(18,19)10-9-15-17-13-3-1-2-4-14(13)20-15/h1-8H,9-10H2.
What are the key properties of 2-[2-(4-chlorophenyl)sulfonylethyl]-1,3-benzoxazole?
2-[2-(4-chlorophenyl)sulfonylethyl]-1,3-benzoxazole has a molecular weight of 321.79 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfonylethyl]-1,3-benzoxazole is sourced from PubChem (CID 589412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).