(2-methoxy-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate

C17H15ClO6S — CID 43023367

IUPAC(2-methoxy-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate
SMILESCOC(=O)C(OC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C17H15ClO6S/c1-23-17(20)15(11-6-4-3-5-7-11)24-16(19)12-8-9-13(18)14(10-12)25(2,21)22/h3-10,15H,1-2H3
InChIKeyGIYRUTZSROVMIE-UHFFFAOYSA-N
MW382.82 g/mol
LogP2.81
Rot. Bonds5

About (2-methoxy-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate

(2-methoxy-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate (PubChem CID 43023367) has the molecular formula C17H15ClO6S and a molecular weight of 382.82 g/mol. Its IUPAC name is (2-methoxy-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate.

Molecular Properties

Compound Name(2-methoxy-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate
PubChem CID43023367
Molecular FormulaC17H15ClO6S
Molecular Weight382.82 g/mol
Exact Mass382.03
IUPAC Name(2-methoxy-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate
SMILESCOC(=O)C(OC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C17H15ClO6S/c1-23-17(20)15(11-6-4-3-5-7-11)24-16(19)12-8-9-13(18)14(10-12)25(2,21)22/h3-10,15H,1-2H3
InChIKeyGIYRUTZSROVMIE-UHFFFAOYSA-N
XLogP2.81
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.82
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate
CID 42931304
[(1R)-2-methoxy-2-oxo-1-phenylethyl] benzoate
CID 11747638
(2-oxo-1,2-diphenylethyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 46825504
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-sulfamoylbenzoate
CID 2714655
[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 30929559
(2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate
CID 177426397
4-chloro-N-(2,2-dimethyl-1-phenylpropyl)-3-methylsulfonylbenzamide
CID 55643084
methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate
CID 60638166
[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2416003
(2-benzamido-2-oxoethyl) 4-chloro-3-methylsulfonylbenzoate
CID 41423260
(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16593272
[(1R)-2-amino-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 51530614

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate?
The IUPAC name of (2-methoxy-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate (CID 43023367) is (2-methoxy-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate.
What is the SMILES notation for (2-methoxy-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate?
The canonical SMILES for (2-methoxy-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate is COC(=O)C(OC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)c1ccccc1.
What is the InChIKey of (2-methoxy-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate?
The InChIKey is GIYRUTZSROVMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO6S/c1-23-17(20)15(11-6-4-3-5-7-11)24-16(19)12-8-9-13(18)14(10-12)25(2,21)22/h3-10,15H,1-2H3.
What are the key properties of (2-methoxy-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate?
(2-methoxy-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate has a molecular weight of 382.82 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate is sourced from PubChem (CID 43023367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).