methyl 3-bromo-4-[(4-chlorophenyl)sulfinylmethyl]benzoate

C15H12BrClO3S — CID 102768231

IUPACmethyl 3-bromo-4-[(4-chlorophenyl)sulfinylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)c2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C15H12BrClO3S/c1-20-15(18)10-2-3-11(14(16)8-10)9-21(19)13-6-4-12(17)5-7-13/h2-8H,9H2,1H3
InChIKeyBINAPVQIILZVFT-UHFFFAOYSA-N
MW387.68 g/mol
LogP4.20
Rot. Bonds4

About methyl 3-bromo-4-[(4-chlorophenyl)sulfinylmethyl]benzoate

methyl 3-bromo-4-[(4-chlorophenyl)sulfinylmethyl]benzoate (PubChem CID 102768231) has the molecular formula C15H12BrClO3S and a molecular weight of 387.68 g/mol. Its IUPAC name is methyl 3-bromo-4-[(4-chlorophenyl)sulfinylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(4-chlorophenyl)sulfinylmethyl]benzoate
PubChem CID102768231
Molecular FormulaC15H12BrClO3S
Molecular Weight387.68 g/mol
Exact Mass385.94
IUPAC Namemethyl 3-bromo-4-[(4-chlorophenyl)sulfinylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)c2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C15H12BrClO3S/c1-20-15(18)10-2-3-11(14(16)8-10)9-21(19)13-6-4-12(17)5-7-13/h2-8H,9H2,1H3
InChIKeyBINAPVQIILZVFT-UHFFFAOYSA-N
XLogP4.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.68
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate
CID 102766655
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate
CID 102765334
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate
CID 107528340
methyl 3-bromo-4-(4-chlorophenoxy)benzoate
CID 66666627
methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate
CID 102766844
methyl 3-bromo-4-(ethylsulfanylmethyl)benzoate
CID 102765689
methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate
CID 102766576
methyl 3-bromo-4-[(3-chloro-2-fluoroanilino)methyl]benzoate
CID 102766487
methyl 3-bromo-4-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate
CID 102766237

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(4-chlorophenyl)sulfinylmethyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(4-chlorophenyl)sulfinylmethyl]benzoate (CID 102768231) is methyl 3-bromo-4-[(4-chlorophenyl)sulfinylmethyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(4-chlorophenyl)sulfinylmethyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(4-chlorophenyl)sulfinylmethyl]benzoate is COC(=O)c1ccc(CS(=O)c2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(4-chlorophenyl)sulfinylmethyl]benzoate?
The InChIKey is BINAPVQIILZVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClO3S/c1-20-15(18)10-2-3-11(14(16)8-10)9-21(19)13-6-4-12(17)5-7-13/h2-8H,9H2,1H3.
What are the key properties of methyl 3-bromo-4-[(4-chlorophenyl)sulfinylmethyl]benzoate?
methyl 3-bromo-4-[(4-chlorophenyl)sulfinylmethyl]benzoate has a molecular weight of 387.68 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(4-chlorophenyl)sulfinylmethyl]benzoate is sourced from PubChem (CID 102768231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).