1-[1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol

C13H18BrNO3S — CID 112627675

IUPAC1-[1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
SMILESCC(O)C1CCN(S(=O)(=O)c2ccc(CBr)cc2)C1
InChIInChI=1S/C13H18BrNO3S/c1-10(16)12-6-7-15(9-12)19(17,18)13-4-2-11(8-14)3-5-13/h2-5,10,12,16H,6-9H2,1H3
InChIKeyJAJPKXQWEDKXIB-UHFFFAOYSA-N
MW348.26 g/mol
LogP1.97
Rot. Bonds4

About 1-[1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol

1-[1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol (PubChem CID 112627675) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 1-[1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
PubChem CID112627675
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name1-[1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
SMILESCC(O)C1CCN(S(=O)(=O)c2ccc(CBr)cc2)C1
InChIInChI=1S/C13H18BrNO3S/c1-10(16)12-6-7-15(9-12)19(17,18)13-4-2-11(8-14)3-5-13/h2-5,10,12,16H,6-9H2,1H3
InChIKeyJAJPKXQWEDKXIB-UHFFFAOYSA-N
XLogP1.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol
CID 112626701
1-[1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115966431
3-[4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]prop-2-yn-1-ol
CID 115966566
1-[1-[4-(2-chloroethyl)phenyl]sulfonylpiperidin-4-yl]ethanol
CID 103834553
5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonyl-1H-pyridin-2-one
CID 112627112
1-[1-(1H-pyrrol-3-ylsulfonyl)pyrrolidin-3-yl]ethanol
CID 112627588
2-[4-(bromomethyl)phenyl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 65482385
1-[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583154
1-[4-(bromomethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 71649595
5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 103990794
1-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]propan-1-one
CID 115965497
1-[4-(bromomethyl)phenyl]sulfonyl-3-methoxypiperidine
CID 102963933

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol?
The IUPAC name of 1-[1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol (CID 112627675) is 1-[1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol.
What is the SMILES notation for 1-[1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol?
The canonical SMILES for 1-[1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol is CC(O)C1CCN(S(=O)(=O)c2ccc(CBr)cc2)C1.
What is the InChIKey of 1-[1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol?
The InChIKey is JAJPKXQWEDKXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-10(16)12-6-7-15(9-12)19(17,18)13-4-2-11(8-14)3-5-13/h2-5,10,12,16H,6-9H2,1H3.
What are the key properties of 1-[1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol?
1-[1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol has a molecular weight of 348.26 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol is sourced from PubChem (CID 112627675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).