methyl 3-bromo-6-[(2-chlorophenyl)sulfinylmethyl]-2-methoxybenzoate

C16H14BrClO4S — CID 129084266

IUPACmethyl 3-bromo-6-[(2-chlorophenyl)sulfinylmethyl]-2-methoxybenzoate
SMILESCOC(=O)c1c(CS(=O)c2ccccc2Cl)ccc(Br)c1OC
InChIInChI=1S/C16H14BrClO4S/c1-21-15-11(17)8-7-10(14(15)16(19)22-2)9-23(20)13-6-4-3-5-12(13)18/h3-8H,9H2,1-2H3
InChIKeyDJVXKFKLEVCFAJ-UHFFFAOYSA-N
MW417.71 g/mol
LogP4.21
Rot. Bonds5

About methyl 3-bromo-6-[(2-chlorophenyl)sulfinylmethyl]-2-methoxybenzoate

methyl 3-bromo-6-[(2-chlorophenyl)sulfinylmethyl]-2-methoxybenzoate (PubChem CID 129084266) has the molecular formula C16H14BrClO4S and a molecular weight of 417.71 g/mol. Its IUPAC name is methyl 3-bromo-6-[(2-chlorophenyl)sulfinylmethyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-6-[(2-chlorophenyl)sulfinylmethyl]-2-methoxybenzoate
PubChem CID129084266
Molecular FormulaC16H14BrClO4S
Molecular Weight417.71 g/mol
Exact Mass415.95
IUPAC Namemethyl 3-bromo-6-[(2-chlorophenyl)sulfinylmethyl]-2-methoxybenzoate
SMILESCOC(=O)c1c(CS(=O)c2ccccc2Cl)ccc(Br)c1OC
InChIInChI=1S/C16H14BrClO4S/c1-21-15-11(17)8-7-10(14(15)16(19)22-2)9-23(20)13-6-4-3-5-12(13)18/h3-8H,9H2,1-2H3
InChIKeyDJVXKFKLEVCFAJ-UHFFFAOYSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.71
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-6-[(2-chlorophenyl)sulfinylmethyl]-2-methoxybenzoate?
The IUPAC name of methyl 3-bromo-6-[(2-chlorophenyl)sulfinylmethyl]-2-methoxybenzoate (CID 129084266) is methyl 3-bromo-6-[(2-chlorophenyl)sulfinylmethyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 3-bromo-6-[(2-chlorophenyl)sulfinylmethyl]-2-methoxybenzoate?
The canonical SMILES for methyl 3-bromo-6-[(2-chlorophenyl)sulfinylmethyl]-2-methoxybenzoate is COC(=O)c1c(CS(=O)c2ccccc2Cl)ccc(Br)c1OC.
What is the InChIKey of methyl 3-bromo-6-[(2-chlorophenyl)sulfinylmethyl]-2-methoxybenzoate?
The InChIKey is DJVXKFKLEVCFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO4S/c1-21-15-11(17)8-7-10(14(15)16(19)22-2)9-23(20)13-6-4-3-5-12(13)18/h3-8H,9H2,1-2H3.
What are the key properties of methyl 3-bromo-6-[(2-chlorophenyl)sulfinylmethyl]-2-methoxybenzoate?
methyl 3-bromo-6-[(2-chlorophenyl)sulfinylmethyl]-2-methoxybenzoate has a molecular weight of 417.71 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-6-[(2-chlorophenyl)sulfinylmethyl]-2-methoxybenzoate is sourced from PubChem (CID 129084266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).