[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-methylsulfonylbenzoate

C14H18O6S — CID 42209148

IUPAC[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCC(C)(C)OC(=O)COC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H18O6S/c1-14(2,3)20-12(15)9-19-13(16)10-6-5-7-11(8-10)21(4,17)18/h5-8H,9H2,1-4H3
InChIKeyCEWGCALHVJSYNS-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.59
Rot. Bonds4

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-methylsulfonylbenzoate

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-methylsulfonylbenzoate (PubChem CID 42209148) has the molecular formula C14H18O6S and a molecular weight of 314.36 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-methylsulfonylbenzoate
PubChem CID42209148
Molecular FormulaC14H18O6S
Molecular Weight314.36 g/mol
Exact Mass314.08
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCC(C)(C)OC(=O)COC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H18O6S/c1-14(2,3)20-12(15)9-19-13(16)10-6-5-7-11(8-10)21(4,17)18/h5-8H,9H2,1-4H3
InChIKeyCEWGCALHVJSYNS-UHFFFAOYSA-N
XLogP1.59
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-methylsulfonylbenzoate
CID 59539564
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate
CID 35623092
[2-(carbamoylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528542
[2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528487
[2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528821
methyl 3-methylsulfonylbenzoate
CID 6432252
[2-(cyclopropylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528872
[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 41163177
4-(3-methylsulfonylbenzoyl)oxybutanoic acid
CID 126727208
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528831
[2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528834
(4-phenylphenyl)methyl 3-methylsulfonylbenzoate
CID 18155710

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-methylsulfonylbenzoate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-methylsulfonylbenzoate (CID 42209148) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-methylsulfonylbenzoate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-methylsulfonylbenzoate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-methylsulfonylbenzoate is CC(C)(C)OC(=O)COC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-methylsulfonylbenzoate?
The InChIKey is CEWGCALHVJSYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6S/c1-14(2,3)20-12(15)9-19-13(16)10-6-5-7-11(8-10)21(4,17)18/h5-8H,9H2,1-4H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-methylsulfonylbenzoate?
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-methylsulfonylbenzoate has a molecular weight of 314.36 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-methylsulfonylbenzoate is sourced from PubChem (CID 42209148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).