[4-[2-(4-chlorobenzoyl)phenyl]-3-methyl-1,2-oxazol-5-yl]methyl methanesulfonate

C19H16ClNO5S — CID 86666712

IUPAC[4-[2-(4-chlorobenzoyl)phenyl]-3-methyl-1,2-oxazol-5-yl]methyl methanesulfonate
SMILESCc1noc(COS(C)(=O)=O)c1-c1ccccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClNO5S/c1-12-18(17(26-21-12)11-25-27(2,23)24)15-5-3-4-6-16(15)19(22)13-7-9-14(20)10-8-13/h3-10H,11H2,1-2H3
InChIKeyKKIGWYHJFBXTKD-UHFFFAOYSA-N
MW405.86 g/mol
LogP4.01
Rot. Bonds6

About [4-[2-(4-chlorobenzoyl)phenyl]-3-methyl-1,2-oxazol-5-yl]methyl methanesulfonate

[4-[2-(4-chlorobenzoyl)phenyl]-3-methyl-1,2-oxazol-5-yl]methyl methanesulfonate (PubChem CID 86666712) has the molecular formula C19H16ClNO5S and a molecular weight of 405.86 g/mol. Its IUPAC name is [4-[2-(4-chlorobenzoyl)phenyl]-3-methyl-1,2-oxazol-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-[2-(4-chlorobenzoyl)phenyl]-3-methyl-1,2-oxazol-5-yl]methyl methanesulfonate
PubChem CID86666712
Molecular FormulaC19H16ClNO5S
Molecular Weight405.86 g/mol
Exact Mass405.04
IUPAC Name[4-[2-(4-chlorobenzoyl)phenyl]-3-methyl-1,2-oxazol-5-yl]methyl methanesulfonate
SMILESCc1noc(COS(C)(=O)=O)c1-c1ccccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClNO5S/c1-12-18(17(26-21-12)11-25-27(2,23)24)15-5-3-4-6-16(15)19(22)13-7-9-14(20)10-8-13/h3-10H,11H2,1-2H3
InChIKeyKKIGWYHJFBXTKD-UHFFFAOYSA-N
XLogP4.01
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[2-(4-chlorobenzoyl)phenyl]-3-methyl-1,2-oxazol-5-yl]methyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-chlorobenzoyl)phenyl]-3-methyl-1,2-oxazol-5-yl]methyl methanesulfonate?
The IUPAC name of [4-[2-(4-chlorobenzoyl)phenyl]-3-methyl-1,2-oxazol-5-yl]methyl methanesulfonate (CID 86666712) is [4-[2-(4-chlorobenzoyl)phenyl]-3-methyl-1,2-oxazol-5-yl]methyl methanesulfonate.
What is the SMILES notation for [4-[2-(4-chlorobenzoyl)phenyl]-3-methyl-1,2-oxazol-5-yl]methyl methanesulfonate?
The canonical SMILES for [4-[2-(4-chlorobenzoyl)phenyl]-3-methyl-1,2-oxazol-5-yl]methyl methanesulfonate is Cc1noc(COS(C)(=O)=O)c1-c1ccccc1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[2-(4-chlorobenzoyl)phenyl]-3-methyl-1,2-oxazol-5-yl]methyl methanesulfonate?
The InChIKey is KKIGWYHJFBXTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO5S/c1-12-18(17(26-21-12)11-25-27(2,23)24)15-5-3-4-6-16(15)19(22)13-7-9-14(20)10-8-13/h3-10H,11H2,1-2H3.
What are the key properties of [4-[2-(4-chlorobenzoyl)phenyl]-3-methyl-1,2-oxazol-5-yl]methyl methanesulfonate?
[4-[2-(4-chlorobenzoyl)phenyl]-3-methyl-1,2-oxazol-5-yl]methyl methanesulfonate has a molecular weight of 405.86 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-chlorobenzoyl)phenyl]-3-methyl-1,2-oxazol-5-yl]methyl methanesulfonate is sourced from PubChem (CID 86666712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).