1-(2-chlorophenyl)ethyl 2-methylsulfonylbenzoate

C16H15ClO4S — CID 18083137

IUPAC1-(2-chlorophenyl)ethyl 2-methylsulfonylbenzoate
SMILESCC(OC(=O)c1ccccc1S(C)(=O)=O)c1ccccc1Cl
InChIInChI=1S/C16H15ClO4S/c1-11(12-7-3-5-9-14(12)17)21-16(18)13-8-4-6-10-15(13)22(2,19)20/h3-11H,1-2H3
InChIKeyUOUXKAURECULIZ-UHFFFAOYSA-N
MW338.81 g/mol
LogP3.66
Rot. Bonds4

About 1-(2-chlorophenyl)ethyl 2-methylsulfonylbenzoate

1-(2-chlorophenyl)ethyl 2-methylsulfonylbenzoate (PubChem CID 18083137) has the molecular formula C16H15ClO4S and a molecular weight of 338.81 g/mol. Its IUPAC name is 1-(2-chlorophenyl)ethyl 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name1-(2-chlorophenyl)ethyl 2-methylsulfonylbenzoate
PubChem CID18083137
Molecular FormulaC16H15ClO4S
Molecular Weight338.81 g/mol
Exact Mass338.04
IUPAC Name1-(2-chlorophenyl)ethyl 2-methylsulfonylbenzoate
SMILESCC(OC(=O)c1ccccc1S(C)(=O)=O)c1ccccc1Cl
InChIInChI=1S/C16H15ClO4S/c1-11(12-7-3-5-9-14(12)17)21-16(18)13-8-4-6-10-15(13)22(2,19)20/h3-11H,1-2H3
InChIKeyUOUXKAURECULIZ-UHFFFAOYSA-N
XLogP3.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-(2-chlorophenyl)ethyl] 2,4-dichloro-5-sulfamoylbenzoate
CID 8762036
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976766
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-methylsulfonylbenzoate
CID 39939300
1-(2-chlorophenyl)ethyl 4-chloro-3-sulfamoylbenzoate
CID 18083132
[(1R)-1-(2-chlorophenyl)ethyl] carbamate
CID 89448731
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7724801
[(1S)-1-(2-chlorophenyl)ethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066796
fluoro 2-methylsulfonylbenzoate
CID 118224514
[(1S)-1-(2-chlorophenyl)ethyl] quinoline-2-carboxylate
CID 2555320
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7724844
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080711
[(1R)-1-(2-chlorophenyl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7209531

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)ethyl 2-methylsulfonylbenzoate?
The IUPAC name of 1-(2-chlorophenyl)ethyl 2-methylsulfonylbenzoate (CID 18083137) is 1-(2-chlorophenyl)ethyl 2-methylsulfonylbenzoate.
What is the SMILES notation for 1-(2-chlorophenyl)ethyl 2-methylsulfonylbenzoate?
The canonical SMILES for 1-(2-chlorophenyl)ethyl 2-methylsulfonylbenzoate is CC(OC(=O)c1ccccc1S(C)(=O)=O)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)ethyl 2-methylsulfonylbenzoate?
The InChIKey is UOUXKAURECULIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO4S/c1-11(12-7-3-5-9-14(12)17)21-16(18)13-8-4-6-10-15(13)22(2,19)20/h3-11H,1-2H3.
What are the key properties of 1-(2-chlorophenyl)ethyl 2-methylsulfonylbenzoate?
1-(2-chlorophenyl)ethyl 2-methylsulfonylbenzoate has a molecular weight of 338.81 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)ethyl 2-methylsulfonylbenzoate is sourced from PubChem (CID 18083137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).