methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate

C16H15ClO3S — CID 103289225

IUPACmethyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)Cc1ccccc1Cl
InChIInChI=1S/C16H15ClO3S/c1-20-16(18)14-8-4-2-6-12(14)10-21(19)11-13-7-3-5-9-15(13)17/h2-9H,10-11H2,1H3
InChIKeyCLZDSQCCIRUPAZ-UHFFFAOYSA-N
MW322.81 g/mol
LogP3.58
Rot. Bonds5

About methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate

methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate (PubChem CID 103289225) has the molecular formula C16H15ClO3S and a molecular weight of 322.81 g/mol. Its IUPAC name is methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate
PubChem CID103289225
Molecular FormulaC16H15ClO3S
Molecular Weight322.81 g/mol
Exact Mass322.04
IUPAC Namemethyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)Cc1ccccc1Cl
InChIInChI=1S/C16H15ClO3S/c1-20-16(18)14-8-4-2-6-12(14)10-21(19)11-13-7-3-5-9-15(13)17/h2-9H,10-11H2,1H3
InChIKeyCLZDSQCCIRUPAZ-UHFFFAOYSA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3,4-dichlorophenyl)sulfinylmethyl]benzoate
CID 82956938
methyl 2-[(2-chlorophenyl)methylamino]benzoate
CID 43087858
methyl 2-[(3-chlorophenyl)sulfinylmethyl]benzoate
CID 82969751
methyl 2-(2-chlorophenyl)benzoate
CID 1393589
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
1-methoxycarbonyl-2-[(sulfinatoamino)methyl]benzene
CID 66757222
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
5-[(2-chlorophenyl)methylsulfinylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 20899418
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 19922194
methane;methyl 2-propylbenzoate
CID 167647144

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate?
The IUPAC name of methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate (CID 103289225) is methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate.
What is the SMILES notation for methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate?
The canonical SMILES for methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate is COC(=O)c1ccccc1CS(=O)Cc1ccccc1Cl.
What is the InChIKey of methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate?
The InChIKey is CLZDSQCCIRUPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3S/c1-20-16(18)14-8-4-2-6-12(14)10-21(19)11-13-7-3-5-9-15(13)17/h2-9H,10-11H2,1H3.
What are the key properties of methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate?
methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate has a molecular weight of 322.81 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate is sourced from PubChem (CID 103289225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).