(2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate

C18H14ClNO5S — CID 18085109

IUPAC(2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)OCc2coc(-c3ccccc3)n2)c1
InChIInChI=1S/C18H14ClNO5S/c1-26(22,23)14-7-8-16(19)15(9-14)18(21)25-11-13-10-24-17(20-13)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyPGACRGHUXXYXCJ-UHFFFAOYSA-N
MW391.83 g/mol
LogP3.76
Rot. Bonds5

About (2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate

(2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate (PubChem CID 18085109) has the molecular formula C18H14ClNO5S and a molecular weight of 391.83 g/mol. Its IUPAC name is (2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
PubChem CID18085109
Molecular FormulaC18H14ClNO5S
Molecular Weight391.83 g/mol
Exact Mass391.03
IUPAC Name(2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)OCc2coc(-c3ccccc3)n2)c1
InChIInChI=1S/C18H14ClNO5S/c1-26(22,23)14-7-8-16(19)15(9-14)18(21)25-11-13-10-24-17(20-13)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyPGACRGHUXXYXCJ-UHFFFAOYSA-N
XLogP3.76
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 31710711
(2-phenyl-1,3-oxazol-4-yl)methyl 2-methylfuran-3-carboxylate
CID 18197445
(2-phenyl-1,3-oxazol-4-yl)methyl 2-methylsulfanylbenzoate
CID 18085090
(2-phenyl-1,3-oxazol-4-yl)methyl 2-methylquinoline-4-carboxylate
CID 16508797
(2-phenyl-1,3-oxazol-4-yl)methyl 2-[(4-fluorophenyl)sulfonylamino]benzoate
CID 16605196
(2-phenyl-1,3-oxazol-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 42986911
[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 5-phenyl-1H-pyrazole-4-carboxylate
CID 55547095
(2-phenyl-1,3-oxazol-4-yl)methyl 2-bromo-5-methoxybenzoate
CID 18085087
(2-methyl-1,3-thiazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 7725960
(2-phenyl-1,3-oxazol-4-yl)methyl 3-methyl-1,2-oxazole-5-carboxylate
CID 18199699
(2-phenyl-1,3-oxazol-4-yl)methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 32925580
(2-phenyl-1,3-oxazol-4-yl)methyl 1-methyl-3-pyridin-4-ylpyrazole-4-carboxylate
CID 166222394

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of (2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate (CID 18085109) is (2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for (2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for (2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate is CS(=O)(=O)c1ccc(Cl)c(C(=O)OCc2coc(-c3ccccc3)n2)c1.
What is the InChIKey of (2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is PGACRGHUXXYXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO5S/c1-26(22,23)14-7-8-16(19)15(9-14)18(21)25-11-13-10-24-17(20-13)12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of (2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate?
(2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 391.83 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 18085109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).