4-bromo-2-(2-methylpentylsulfinyl)benzoic acid

C13H17BrO3S — CID 115382490

IUPAC4-bromo-2-(2-methylpentylsulfinyl)benzoic acid
SMILESCCCC(C)CS(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H17BrO3S/c1-3-4-9(2)8-18(17)12-7-10(14)5-6-11(12)13(15)16/h5-7,9H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyNESHFVQLMUYBSG-UHFFFAOYSA-N
MW333.25 g/mol
LogP3.69
Rot. Bonds6

About 4-bromo-2-(2-methylpentylsulfinyl)benzoic acid

4-bromo-2-(2-methylpentylsulfinyl)benzoic acid (PubChem CID 115382490) has the molecular formula C13H17BrO3S and a molecular weight of 333.25 g/mol. Its IUPAC name is 4-bromo-2-(2-methylpentylsulfinyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(2-methylpentylsulfinyl)benzoic acid
PubChem CID115382490
Molecular FormulaC13H17BrO3S
Molecular Weight333.25 g/mol
Exact Mass332.01
IUPAC Name4-bromo-2-(2-methylpentylsulfinyl)benzoic acid
SMILESCCCC(C)CS(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H17BrO3S/c1-3-4-9(2)8-18(17)12-7-10(14)5-6-11(12)13(15)16/h5-7,9H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyNESHFVQLMUYBSG-UHFFFAOYSA-N
XLogP3.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-[2-(butylamino)-2-oxoethyl]sulfinylbenzoic acid
CID 115382471
4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid
CID 115382442
4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid
CID 115382548
2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid
CID 115382532
4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid
CID 115382501
2-(1-amino-1-oxobutan-2-yl)sulfinyl-4-bromobenzoic acid
CID 113298511
4-bromo-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfinylbenzoic acid
CID 115382582
4-bromo-2-(1-cyanopropylsulfinyl)benzoic acid
CID 115382489
1-(2,4-dibromophenyl)-3-methylhexan-1-one
CID 107944387
4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid
CID 107913257
4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid
CID 113298518
4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid
CID 106869013

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-methylpentylsulfinyl)benzoic acid?
The IUPAC name of 4-bromo-2-(2-methylpentylsulfinyl)benzoic acid (CID 115382490) is 4-bromo-2-(2-methylpentylsulfinyl)benzoic acid.
What is the SMILES notation for 4-bromo-2-(2-methylpentylsulfinyl)benzoic acid?
The canonical SMILES for 4-bromo-2-(2-methylpentylsulfinyl)benzoic acid is CCCC(C)CS(=O)c1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(2-methylpentylsulfinyl)benzoic acid?
The InChIKey is NESHFVQLMUYBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3S/c1-3-4-9(2)8-18(17)12-7-10(14)5-6-11(12)13(15)16/h5-7,9H,3-4,8H2,1-2H3,(H,15,16).
What are the key properties of 4-bromo-2-(2-methylpentylsulfinyl)benzoic acid?
4-bromo-2-(2-methylpentylsulfinyl)benzoic acid has a molecular weight of 333.25 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-methylpentylsulfinyl)benzoic acid is sourced from PubChem (CID 115382490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).