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

C13H16BrNO3S — CID 107913257

IUPAC4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1S(=O)CCN1CCCC1
InChIInChI=1S/C13H16BrNO3S/c14-10-3-4-11(13(16)17)12(9-10)19(18)8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8H2,(H,16,17)
InChIKeyIYLCSOGWCGUGSQ-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.35
Rot. Bonds5

About 4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid

4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid (PubChem CID 107913257) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid
PubChem CID107913257
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1S(=O)CCN1CCCC1
InChIInChI=1S/C13H16BrNO3S/c14-10-3-4-11(13(16)17)12(9-10)19(18)8-7-15-5-1-2-6-15/h3-4,9H,1-2,5-8H2,(H,16,17)
InChIKeyIYLCSOGWCGUGSQ-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

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2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid
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2-bromo-5-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid
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4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid
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4-bromo-2-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
CID 103013347
4-bromo-2-(5-cyano-5-methylhexyl)sulfinylbenzoic acid
CID 106713654
4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid
CID 115382442
2-[(R)-2-morpholin-4-ylethylsulfinyl]benzoic acid
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CID 106705691

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid?
The IUPAC name of 4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid (CID 107913257) is 4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid.
What is the SMILES notation for 4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid?
The canonical SMILES for 4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid is O=C(O)c1ccc(Br)cc1S(=O)CCN1CCCC1.
What is the InChIKey of 4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid?
The InChIKey is IYLCSOGWCGUGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c14-10-3-4-11(13(16)17)12(9-10)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 4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid?
4-bromo-2-(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 4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid is sourced from PubChem (CID 107913257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).