4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid

C13H15BrO3S — CID 113298518

IUPAC4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1S(=O)CC1CCCC1
InChIInChI=1S/C13H15BrO3S/c14-10-5-6-11(13(15)16)12(7-10)18(17)8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,15,16)
InChIKeyLLUDEFPTCRLDHI-UHFFFAOYSA-N
MW331.23 g/mol
LogP3.45
Rot. Bonds4

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

4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid (PubChem CID 113298518) has the molecular formula C13H15BrO3S and a molecular weight of 331.23 g/mol. Its IUPAC name is 4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid
PubChem CID113298518
Molecular FormulaC13H15BrO3S
Molecular Weight331.23 g/mol
Exact Mass329.99
IUPAC Name4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1S(=O)CC1CCCC1
InChIInChI=1S/C13H15BrO3S/c14-10-5-6-11(13(15)16)12(7-10)18(17)8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,15,16)
InChIKeyLLUDEFPTCRLDHI-UHFFFAOYSA-N
XLogP3.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid
CID 107913257
4-bromo-2-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid
CID 115382458
4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid
CID 115382501
2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid
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4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid
CID 115382442
4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid
CID 115382548
4-bromo-2-(cyclohexylmethylsulfonyl)benzoic acid
CID 115382147
4-bromo-2-(2,2,2-trifluoroethoxymethylsulfinyl)benzoic acid
CID 106705691
4-bromo-2-(2-methylpentylsulfinyl)benzoic acid
CID 115382490
4-bromo-2-[(3-bromo-4-fluorophenyl)methylsulfinyl]benzoic acid
CID 115382433
4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid
CID 106869013
5-bromo-2-(oxan-4-ylmethylsulfinyl)aniline
CID 81185800

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid?
The IUPAC name of 4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid (CID 113298518) is 4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid.
What is the SMILES notation for 4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid?
The canonical SMILES for 4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid is O=C(O)c1ccc(Br)cc1S(=O)CC1CCCC1.
What is the InChIKey of 4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid?
The InChIKey is LLUDEFPTCRLDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3S/c14-10-5-6-11(13(15)16)12(7-10)18(17)8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,15,16).
What are the key properties of 4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid?
4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid has a molecular weight of 331.23 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid is sourced from PubChem (CID 113298518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).