methyl 2-[(3,4-dichlorophenyl)sulfinylmethyl]benzoate

C15H12Cl2O3S — CID 82956938

IUPACmethyl 2-[(3,4-dichlorophenyl)sulfinylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl2O3S/c1-20-15(18)12-5-3-2-4-10(12)9-21(19)11-6-7-13(16)14(17)8-11/h2-8H,9H2,1H3
InChIKeyDQCALZMLSQXZGT-UHFFFAOYSA-N
MW343.23 g/mol
LogP4.09
Rot. Bonds4

About methyl 2-[(3,4-dichlorophenyl)sulfinylmethyl]benzoate

methyl 2-[(3,4-dichlorophenyl)sulfinylmethyl]benzoate (PubChem CID 82956938) has the molecular formula C15H12Cl2O3S and a molecular weight of 343.23 g/mol. Its IUPAC name is methyl 2-[(3,4-dichlorophenyl)sulfinylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3,4-dichlorophenyl)sulfinylmethyl]benzoate
PubChem CID82956938
Molecular FormulaC15H12Cl2O3S
Molecular Weight343.23 g/mol
Exact Mass341.99
IUPAC Namemethyl 2-[(3,4-dichlorophenyl)sulfinylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl2O3S/c1-20-15(18)12-5-3-2-4-10(12)9-21(19)11-6-7-13(16)14(17)8-11/h2-8H,9H2,1H3
InChIKeyDQCALZMLSQXZGT-UHFFFAOYSA-N
XLogP4.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(3,4-dichlorophenyl)sulfinylmethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(3-chlorophenyl)sulfinylmethyl]benzoate
CID 82969751
methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate
CID 103289225
methyl 2-chloro-4-ethylsulfinylbenzoate
CID 118419411
methyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoate
CID 35727693
methyl 2-[(3,4-dichlorophenyl)methylcarbamoylamino]benzoate
CID 1294805
methyl 2-[(E)-2-[2-[(3,4-dichlorophenyl)methyl]phenyl]ethenyl]benzoate
CID 22400852
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
methyl 2-[(2-chlorophenyl)methylamino]benzoate
CID 43087858
methyl 2-[(4-chloro-3-methoxyanilino)methyl]benzoate
CID 107272147
methyl 2-[(4-bromo-2-chloroanilino)methyl]benzoate
CID 43774895
4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80728325

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-dichlorophenyl)sulfinylmethyl]benzoate?
The IUPAC name of methyl 2-[(3,4-dichlorophenyl)sulfinylmethyl]benzoate (CID 82956938) is methyl 2-[(3,4-dichlorophenyl)sulfinylmethyl]benzoate.
What is the SMILES notation for methyl 2-[(3,4-dichlorophenyl)sulfinylmethyl]benzoate?
The canonical SMILES for methyl 2-[(3,4-dichlorophenyl)sulfinylmethyl]benzoate is COC(=O)c1ccccc1CS(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-[(3,4-dichlorophenyl)sulfinylmethyl]benzoate?
The InChIKey is DQCALZMLSQXZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O3S/c1-20-15(18)12-5-3-2-4-10(12)9-21(19)11-6-7-13(16)14(17)8-11/h2-8H,9H2,1H3.
What are the key properties of methyl 2-[(3,4-dichlorophenyl)sulfinylmethyl]benzoate?
methyl 2-[(3,4-dichlorophenyl)sulfinylmethyl]benzoate has a molecular weight of 343.23 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-dichlorophenyl)sulfinylmethyl]benzoate is sourced from PubChem (CID 82956938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).