(3-chlorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate

C16H15ClO4S — CID 16518238

IUPAC(3-chlorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C16H15ClO4S/c1-11-6-7-14(22(2,19)20)9-15(11)16(18)21-10-12-4-3-5-13(17)8-12/h3-9H,10H2,1-2H3
InChIKeyIYKKPDALJHNNAV-UHFFFAOYSA-N
MW338.81 g/mol
LogP3.41
Rot. Bonds4

About (3-chlorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate

(3-chlorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate (PubChem CID 16518238) has the molecular formula C16H15ClO4S and a molecular weight of 338.81 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate
PubChem CID16518238
Molecular FormulaC16H15ClO4S
Molecular Weight338.81 g/mol
Exact Mass338.04
IUPAC Name(3-chlorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C16H15ClO4S/c1-11-6-7-14(22(2,19)20)9-15(11)16(18)21-10-12-4-3-5-13(17)8-12/h3-9H,10H2,1-2H3
InChIKeyIYKKPDALJHNNAV-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878758
[3-(dimethylsulfamoyl)phenyl]methyl 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 42986561
(3-chlorophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 7840599
2-(2,6-dichlorophenoxy)ethyl 2-methyl-5-methylsulfonylbenzoate
CID 7849697
(2,6-dichlorophenyl) 2-methyl-5-methylsulfonylbenzoate
CID 86975445
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849254
(2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849226
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849856
cyanomethyl 2-methyl-5-methylsulfonylbenzoate
CID 7849718
2-chloro-N-[2-(3-chlorophenyl)ethyl]-5-methylsulfonylbenzamide
CID 39730732
1,3-thiazol-2-ylmethyl 2-methyl-5-methylsulfonylbenzoate
CID 47073636
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 18104119

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of (3-chlorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate (CID 16518238) is (3-chlorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for (3-chlorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for (3-chlorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(S(C)(=O)=O)cc1C(=O)OCc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is IYKKPDALJHNNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO4S/c1-11-6-7-14(22(2,19)20)9-15(11)16(18)21-10-12-4-3-5-13(17)8-12/h3-9H,10H2,1-2H3.
What are the key properties of (3-chlorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate?
(3-chlorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 338.81 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 16518238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).