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

C14H10ClNO3S — CID 53238824

IUPAC2-(4-chlorophenyl)-5-methylsulfonyl-1,3-benzoxazole
SMILESCS(=O)(=O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C14H10ClNO3S/c1-20(17,18)11-6-7-13-12(8-11)16-14(19-13)9-2-4-10(15)5-3-9/h2-8H,1H3
InChIKeyXVFHHMXVXFYINL-UHFFFAOYSA-N
MW307.76 g/mol
LogP3.55
Rot. Bonds2

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

2-(4-chlorophenyl)-5-methylsulfonyl-1,3-benzoxazole (PubChem CID 53238824) has the molecular formula C14H10ClNO3S and a molecular weight of 307.76 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-methylsulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-methylsulfonyl-1,3-benzoxazole
PubChem CID53238824
Molecular FormulaC14H10ClNO3S
Molecular Weight307.76 g/mol
Exact Mass307.01
IUPAC Name2-(4-chlorophenyl)-5-methylsulfonyl-1,3-benzoxazole
SMILESCS(=O)(=O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C14H10ClNO3S/c1-20(17,18)11-6-7-13-12(8-11)16-14(19-13)9-2-4-10(15)5-3-9/h2-8H,1H3
InChIKeyXVFHHMXVXFYINL-UHFFFAOYSA-N
XLogP3.55
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 53.55
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-methylsulfonyl-1,3-benzoxazole?
The IUPAC name of 2-(4-chlorophenyl)-5-methylsulfonyl-1,3-benzoxazole (CID 53238824) is 2-(4-chlorophenyl)-5-methylsulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-methylsulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-methylsulfonyl-1,3-benzoxazole is CS(=O)(=O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1.
What is the InChIKey of 2-(4-chlorophenyl)-5-methylsulfonyl-1,3-benzoxazole?
The InChIKey is XVFHHMXVXFYINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO3S/c1-20(17,18)11-6-7-13-12(8-11)16-14(19-13)9-2-4-10(15)5-3-9/h2-8H,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-methylsulfonyl-1,3-benzoxazole?
2-(4-chlorophenyl)-5-methylsulfonyl-1,3-benzoxazole has a molecular weight of 307.76 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-methylsulfonyl-1,3-benzoxazole is sourced from PubChem (CID 53238824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).