(2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate

C11H12O6S — CID 42404573

IUPAC(2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate
SMILESCOC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H12O6S/c1-16-10(12)7-17-11(13)8-3-5-9(6-4-8)18(2,14)15/h3-6H,7H2,1-2H3
InChIKeyKIKBBHVDNJFARW-UHFFFAOYSA-N
MW272.28 g/mol
LogP0.42
Rot. Bonds4

About (2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate

(2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate (PubChem CID 42404573) has the molecular formula C11H12O6S and a molecular weight of 272.28 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate
PubChem CID42404573
Molecular FormulaC11H12O6S
Molecular Weight272.28 g/mol
Exact Mass272.04
IUPAC Name(2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate
SMILESCOC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H12O6S/c1-16-10(12)7-17-11(13)8-3-5-9(6-4-8)18(2,14)15/h3-6H,7H2,1-2H3
InChIKeyKIKBBHVDNJFARW-UHFFFAOYSA-N
XLogP0.42
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[2-(4-methylsulfonylbenzoyl)oxyacetyl]amino]benzoate
CID 2668483
CID 172688243
CID 172688243
[2-(4-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670499
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711
[2-(2-acetylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670960
[2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2665456
[2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 41237601
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744622
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2669391
[2-(3-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670914
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752504

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate?
The IUPAC name of (2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate (CID 42404573) is (2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate is COC(=O)COC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate?
The InChIKey is KIKBBHVDNJFARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6S/c1-16-10(12)7-17-11(13)8-3-5-9(6-4-8)18(2,14)15/h3-6H,7H2,1-2H3.
What are the key properties of (2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate?
(2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate has a molecular weight of 272.28 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate is sourced from PubChem (CID 42404573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).