4-bromo-2-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid

C13H13BrN2O3S — CID 103013347

IUPAC4-bromo-2-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
SMILESCn1nccc1CCS(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H13BrN2O3S/c1-16-10(4-6-15-16)5-7-20(19)12-8-9(14)2-3-11(12)13(17)18/h2-4,6,8H,5,7H2,1H3,(H,17,18)
InChIKeyTUWRPZOYKUERHM-UHFFFAOYSA-N
MW357.23 g/mol
LogP2.23
Rot. Bonds5

About 4-bromo-2-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid

4-bromo-2-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid (PubChem CID 103013347) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is 4-bromo-2-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
PubChem CID103013347
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC Name4-bromo-2-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
SMILESCn1nccc1CCS(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H13BrN2O3S/c1-16-10(4-6-15-16)5-7-20(19)12-8-9(14)2-3-11(12)13(17)18/h2-4,6,8H,5,7H2,1H3,(H,17,18)
InChIKeyTUWRPZOYKUERHM-UHFFFAOYSA-N
XLogP2.23
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
CID 103013349
2-chloro-5-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
CID 103013353
4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid
CID 107913257
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
5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrole-3-carboxylic acid
CID 103003681
3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid
CID 103002882
4-methoxy-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid
CID 102999412
3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]aniline
CID 103020512
4-bromo-2-(5-cyano-5-methylhexyl)sulfinylbenzoic acid
CID 106713654
4-bromo-2-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid
CID 115382458

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid?
The IUPAC name of 4-bromo-2-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid (CID 103013347) is 4-bromo-2-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid is Cn1nccc1CCS(=O)c1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid?
The InChIKey is TUWRPZOYKUERHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c1-16-10(4-6-15-16)5-7-20(19)12-8-9(14)2-3-11(12)13(17)18/h2-4,6,8H,5,7H2,1H3,(H,17,18).
What are the key properties of 4-bromo-2-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid?
4-bromo-2-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid has a molecular weight of 357.23 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid is sourced from PubChem (CID 103013347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).