4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid

C16H15BrO3S — CID 115382442

IUPAC4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid
SMILESCc1cc(C)cc(CS(=O)c2cc(Br)ccc2C(=O)O)c1
InChIInChI=1S/C16H15BrO3S/c1-10-5-11(2)7-12(6-10)9-21(20)15-8-13(17)3-4-14(15)16(18)19/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyVSOUIWZXUOIKAG-UHFFFAOYSA-N
MW367.26 g/mol
LogP4.07
Rot. Bonds4

About 4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid

4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid (PubChem CID 115382442) has the molecular formula C16H15BrO3S and a molecular weight of 367.26 g/mol. Its IUPAC name is 4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid
PubChem CID115382442
Molecular FormulaC16H15BrO3S
Molecular Weight367.26 g/mol
Exact Mass365.99
IUPAC Name4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid
SMILESCc1cc(C)cc(CS(=O)c2cc(Br)ccc2C(=O)O)c1
InChIInChI=1S/C16H15BrO3S/c1-10-5-11(2)7-12(6-10)9-21(20)15-8-13(17)3-4-14(15)16(18)19/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyVSOUIWZXUOIKAG-UHFFFAOYSA-N
XLogP4.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid
CID 106869013
4-bromo-2-[(3-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid
CID 115382433
4-bromo-2-[(3-chloro-4-fluorophenyl)methylsulfinyl]benzoic acid
CID 103040691
4-bromo-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfinyl]benzoic acid
CID 113298529
4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid
CID 115382548
1-(2,4-dibromophenyl)-2-(3,5-dimethylphenyl)ethanone
CID 107944282
2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid
CID 115382532
4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid
CID 115382501
4-bromo-2-(2-methylpentylsulfinyl)benzoic acid
CID 115382490
4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid
CID 107913257
4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid
CID 113298518
4-bromo-2-[2-(butylamino)-2-oxoethyl]sulfinylbenzoic acid
CID 115382471

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid (CID 115382442) is 4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid is Cc1cc(C)cc(CS(=O)c2cc(Br)ccc2C(=O)O)c1.
What is the InChIKey of 4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid?
The InChIKey is VSOUIWZXUOIKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3S/c1-10-5-11(2)7-12(6-10)9-21(20)15-8-13(17)3-4-14(15)16(18)19/h3-8H,9H2,1-2H3,(H,18,19).
What are the key properties of 4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid?
4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid has a molecular weight of 367.26 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid is sourced from PubChem (CID 115382442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).