2-[(4-chlorophenyl)methyl]-5-ethylsulfonyl-1,3-benzoxazole

C16H14ClNO3S — CID 24970955

IUPAC2-[(4-chlorophenyl)methyl]-5-ethylsulfonyl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C16H14ClNO3S/c1-2-22(19,20)13-7-8-15-14(10-13)18-16(21-15)9-11-3-5-12(17)6-4-11/h3-8,10H,2,9H2,1H3
InChIKeyBYUXMJCPOVPCLM-UHFFFAOYSA-N
MW335.81 g/mol
LogP3.87
Rot. Bonds4

About 2-[(4-chlorophenyl)methyl]-5-ethylsulfonyl-1,3-benzoxazole

2-[(4-chlorophenyl)methyl]-5-ethylsulfonyl-1,3-benzoxazole (PubChem CID 24970955) has the molecular formula C16H14ClNO3S and a molecular weight of 335.81 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-ethylsulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-ethylsulfonyl-1,3-benzoxazole
PubChem CID24970955
Molecular FormulaC16H14ClNO3S
Molecular Weight335.81 g/mol
Exact Mass335.04
IUPAC Name2-[(4-chlorophenyl)methyl]-5-ethylsulfonyl-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C16H14ClNO3S/c1-2-22(19,20)13-7-8-15-14(10-13)18-16(21-15)9-11-3-5-12(17)6-4-11/h3-8,10H,2,9H2,1H3
InChIKeyBYUXMJCPOVPCLM-UHFFFAOYSA-N
XLogP3.87
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-ethylsulfonyl-1,3-benzoxazole?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-ethylsulfonyl-1,3-benzoxazole (CID 24970955) is 2-[(4-chlorophenyl)methyl]-5-ethylsulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-ethylsulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-ethylsulfonyl-1,3-benzoxazole is CCS(=O)(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-ethylsulfonyl-1,3-benzoxazole?
The InChIKey is BYUXMJCPOVPCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3S/c1-2-22(19,20)13-7-8-15-14(10-13)18-16(21-15)9-11-3-5-12(17)6-4-11/h3-8,10H,2,9H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-ethylsulfonyl-1,3-benzoxazole?
2-[(4-chlorophenyl)methyl]-5-ethylsulfonyl-1,3-benzoxazole has a molecular weight of 335.81 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-ethylsulfonyl-1,3-benzoxazole is sourced from PubChem (CID 24970955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).