5-(benzenesulfonylmethyl)-3-(4-chlorophenyl)-1,2-oxazole

C16H12ClNO3S — CID 1479608

IUPAC5-(benzenesulfonylmethyl)-3-(4-chlorophenyl)-1,2-oxazole
SMILESO=S(=O)(Cc1cc(-c2ccc(Cl)cc2)no1)c1ccccc1
InChIInChI=1S/C16H12ClNO3S/c17-13-8-6-12(7-9-13)16-10-14(21-18-16)11-22(19,20)15-4-2-1-3-5-15/h1-10H,11H2
InChIKeyHXTLFOXVPLJBSH-UHFFFAOYSA-N
MW333.80 g/mol
LogP3.97
Rot. Bonds4

About 5-(benzenesulfonylmethyl)-3-(4-chlorophenyl)-1,2-oxazole

5-(benzenesulfonylmethyl)-3-(4-chlorophenyl)-1,2-oxazole (PubChem CID 1479608) has the molecular formula C16H12ClNO3S and a molecular weight of 333.80 g/mol. Its IUPAC name is 5-(benzenesulfonylmethyl)-3-(4-chlorophenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-(benzenesulfonylmethyl)-3-(4-chlorophenyl)-1,2-oxazole
PubChem CID1479608
Molecular FormulaC16H12ClNO3S
Molecular Weight333.80 g/mol
Exact Mass333.02
IUPAC Name5-(benzenesulfonylmethyl)-3-(4-chlorophenyl)-1,2-oxazole
SMILESO=S(=O)(Cc1cc(-c2ccc(Cl)cc2)no1)c1ccccc1
InChIInChI=1S/C16H12ClNO3S/c17-13-8-6-12(7-9-13)16-10-14(21-18-16)11-22(19,20)15-4-2-1-3-5-15/h1-10H,11H2
InChIKeyHXTLFOXVPLJBSH-UHFFFAOYSA-N
XLogP3.97
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonylmethyl)-3-(4-chlorophenyl)-1,2-oxazole?
The IUPAC name of 5-(benzenesulfonylmethyl)-3-(4-chlorophenyl)-1,2-oxazole (CID 1479608) is 5-(benzenesulfonylmethyl)-3-(4-chlorophenyl)-1,2-oxazole.
What is the SMILES notation for 5-(benzenesulfonylmethyl)-3-(4-chlorophenyl)-1,2-oxazole?
The canonical SMILES for 5-(benzenesulfonylmethyl)-3-(4-chlorophenyl)-1,2-oxazole is O=S(=O)(Cc1cc(-c2ccc(Cl)cc2)no1)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonylmethyl)-3-(4-chlorophenyl)-1,2-oxazole?
The InChIKey is HXTLFOXVPLJBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3S/c17-13-8-6-12(7-9-13)16-10-14(21-18-16)11-22(19,20)15-4-2-1-3-5-15/h1-10H,11H2.
What are the key properties of 5-(benzenesulfonylmethyl)-3-(4-chlorophenyl)-1,2-oxazole?
5-(benzenesulfonylmethyl)-3-(4-chlorophenyl)-1,2-oxazole has a molecular weight of 333.80 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonylmethyl)-3-(4-chlorophenyl)-1,2-oxazole is sourced from PubChem (CID 1479608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).