methyl 2-chloro-4-ethylsulfonyl-3-(2-oxopropoxy)benzoate

C13H15ClO6S — CID 22340631

IUPACmethyl 2-chloro-4-ethylsulfonyl-3-(2-oxopropoxy)benzoate
SMILESCCS(=O)(=O)c1ccc(C(=O)OC)c(Cl)c1OCC(C)=O
InChIInChI=1S/C13H15ClO6S/c1-4-21(17,18)10-6-5-9(13(16)19-3)11(14)12(10)20-7-8(2)15/h5-6H,4,7H2,1-3H3
InChIKeyRBTNQBWBOVCFIG-UHFFFAOYSA-N
MW334.78 g/mol
LogP1.89
Rot. Bonds6

About methyl 2-chloro-4-ethylsulfonyl-3-(2-oxopropoxy)benzoate

methyl 2-chloro-4-ethylsulfonyl-3-(2-oxopropoxy)benzoate (PubChem CID 22340631) has the molecular formula C13H15ClO6S and a molecular weight of 334.78 g/mol. Its IUPAC name is methyl 2-chloro-4-ethylsulfonyl-3-(2-oxopropoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-ethylsulfonyl-3-(2-oxopropoxy)benzoate
PubChem CID22340631
Molecular FormulaC13H15ClO6S
Molecular Weight334.78 g/mol
Exact Mass334.03
IUPAC Namemethyl 2-chloro-4-ethylsulfonyl-3-(2-oxopropoxy)benzoate
SMILESCCS(=O)(=O)c1ccc(C(=O)OC)c(Cl)c1OCC(C)=O
InChIInChI=1S/C13H15ClO6S/c1-4-21(17,18)10-6-5-9(13(16)19-3)11(14)12(10)20-7-8(2)15/h5-6H,4,7H2,1-3H3
InChIKeyRBTNQBWBOVCFIG-UHFFFAOYSA-N
XLogP1.89
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-ethylsulfonyl-3-(2-oxopropoxy)benzoate?
The IUPAC name of methyl 2-chloro-4-ethylsulfonyl-3-(2-oxopropoxy)benzoate (CID 22340631) is methyl 2-chloro-4-ethylsulfonyl-3-(2-oxopropoxy)benzoate.
What is the SMILES notation for methyl 2-chloro-4-ethylsulfonyl-3-(2-oxopropoxy)benzoate?
The canonical SMILES for methyl 2-chloro-4-ethylsulfonyl-3-(2-oxopropoxy)benzoate is CCS(=O)(=O)c1ccc(C(=O)OC)c(Cl)c1OCC(C)=O.
What is the InChIKey of methyl 2-chloro-4-ethylsulfonyl-3-(2-oxopropoxy)benzoate?
The InChIKey is RBTNQBWBOVCFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO6S/c1-4-21(17,18)10-6-5-9(13(16)19-3)11(14)12(10)20-7-8(2)15/h5-6H,4,7H2,1-3H3.
What are the key properties of methyl 2-chloro-4-ethylsulfonyl-3-(2-oxopropoxy)benzoate?
methyl 2-chloro-4-ethylsulfonyl-3-(2-oxopropoxy)benzoate has a molecular weight of 334.78 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-ethylsulfonyl-3-(2-oxopropoxy)benzoate is sourced from PubChem (CID 22340631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).