2-bromo-5-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid

C13H16BrNO3S — CID 114015206

IUPAC2-bromo-5-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)CCN2CCCC2)ccc1Br
InChIInChI=1S/C13H16BrNO3S/c14-12-4-3-10(9-11(12)13(16)17)19(18)8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8H2,(H,16,17)
InChIKeyIELOAMRIUPZQBD-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.35
Rot. Bonds5

About 2-bromo-5-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid

2-bromo-5-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid (PubChem CID 114015206) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 2-bromo-5-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid
PubChem CID114015206
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name2-bromo-5-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)CCN2CCCC2)ccc1Br
InChIInChI=1S/C13H16BrNO3S/c14-12-4-3-10(9-11(12)13(16)17)19(18)8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8H2,(H,16,17)
InChIKeyIELOAMRIUPZQBD-UHFFFAOYSA-N
XLogP2.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid
CID 107913257
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CID 103013349
2-bromo-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid
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2-bromo-5-(3-pyrrolidin-1-ylpropylsulfanyl)benzoic acid
CID 113371481
2-bromo-5-[(5-chlorothiophen-2-yl)methylsulfinyl]benzoic acid
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CID 3053263
2-fluoro-5-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]benzoic acid
CID 107913263
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CID 95298457
1-[2-(4-bromophenyl)sulfinylethyl]-4-methylpiperazine
CID 166932398
5-amino-2-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide
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2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 796412
[4-[2-(2H-benzotriazol-5-ylsulfinyl)ethyl]piperazin-1-yl] hydrogen carbonate
CID 123429244

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid?
The IUPAC name of 2-bromo-5-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid (CID 114015206) is 2-bromo-5-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid?
The canonical SMILES for 2-bromo-5-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid is O=C(O)c1cc(S(=O)CCN2CCCC2)ccc1Br.
What is the InChIKey of 2-bromo-5-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid?
The InChIKey is IELOAMRIUPZQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c14-12-4-3-10(9-11(12)13(16)17)19(18)8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8H2,(H,16,17).
What are the key properties of 2-bromo-5-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid?
2-bromo-5-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid has a molecular weight of 346.25 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid is sourced from PubChem (CID 114015206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).