4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid

C15H12BrClO3S — CID 106869013

IUPAC4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid
SMILESCc1ccc(CS(=O)c2cc(Br)ccc2C(=O)O)c(Cl)c1
InChIInChI=1S/C15H12BrClO3S/c1-9-2-3-10(13(17)6-9)8-21(20)14-7-11(16)4-5-12(14)15(18)19/h2-7H,8H2,1H3,(H,18,19)
InChIKeyHQNAKGYBKFCCDF-UHFFFAOYSA-N
MW387.68 g/mol
LogP4.42
Rot. Bonds4

About 4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid

4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid (PubChem CID 106869013) has the molecular formula C15H12BrClO3S and a molecular weight of 387.68 g/mol. Its IUPAC name is 4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid
PubChem CID106869013
Molecular FormulaC15H12BrClO3S
Molecular Weight387.68 g/mol
Exact Mass385.94
IUPAC Name4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid
SMILESCc1ccc(CS(=O)c2cc(Br)ccc2C(=O)O)c(Cl)c1
InChIInChI=1S/C15H12BrClO3S/c1-9-2-3-10(13(17)6-9)8-21(20)14-7-11(16)4-5-12(14)15(18)19/h2-7H,8H2,1H3,(H,18,19)
InChIKeyHQNAKGYBKFCCDF-UHFFFAOYSA-N
XLogP4.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.68
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid
CID 115382442
4-bromo-2-[(3-chloro-4-fluorophenyl)methylsulfinyl]benzoic acid
CID 103040691
1-(5-bromo-2-chlorophenyl)-2-(2-chloro-4-methylphenyl)ethanone
CID 106865270
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-5-methylaniline
CID 106870995
(2-chloro-4-methylphenyl)methanesulfinic acid
CID 174497661
4-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]benzoic acid
CID 113298529
2-[(2-chloro-4-methylphenyl)methylsulfinyl]-2-methylpropanoic acid
CID 106869012
4-chloro-2-[(2-chloro-4-methylphenyl)methylsulfinyl]aniline
CID 106870993
4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid
CID 115382548
4-bromo-2-[(3-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid
CID 115382433
4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid
CID 115382501
2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid
CID 115382532

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid (CID 106869013) is 4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid is Cc1ccc(CS(=O)c2cc(Br)ccc2C(=O)O)c(Cl)c1.
What is the InChIKey of 4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid?
The InChIKey is HQNAKGYBKFCCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClO3S/c1-9-2-3-10(13(17)6-9)8-21(20)14-7-11(16)4-5-12(14)15(18)19/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid?
4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid has a molecular weight of 387.68 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid is sourced from PubChem (CID 106869013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).