[(2S)-1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol

C12H16BrNO3S — CID 107858899

IUPAC[(2S)-1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol
SMILESO=S(=O)(c1ccc(CBr)cc1)N1CCC[C@H]1CO
InChIInChI=1S/C12H16BrNO3S/c13-8-10-3-5-12(6-4-10)18(16,17)14-7-1-2-11(14)9-15/h3-6,11,15H,1-2,7-9H2/t11-/m0/s1
InChIKeyRLBQPILLNYKUAK-NSHDSACASA-N
MW334.24 g/mol
LogP1.73
Rot. Bonds4

About [(2S)-1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol

[(2S)-1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol (PubChem CID 107858899) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is [(2S)-1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol
PubChem CID107858899
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name[(2S)-1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol
SMILESO=S(=O)(c1ccc(CBr)cc1)N1CCC[C@H]1CO
InChIInChI=1S/C12H16BrNO3S/c13-8-10-3-5-12(6-4-10)18(16,17)14-7-1-2-11(14)9-15/h3-6,11,15H,1-2,7-9H2/t11-/m0/s1
InChIKeyRLBQPILLNYKUAK-NSHDSACASA-N
XLogP1.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S)-1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol;ethane
CID 143517096
[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 3294316
2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanethioamide
CID 79185925
[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanol
CID 43574420
[1-(4-bromophenyl)sulfonylazepan-2-yl]methanol
CID 116636618
4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzenesulfonamide
CID 61409237
N-[[4-(2-ethylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine
CID 60974926
[(2S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 174971358
[1-(4-bromo-3-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409204
[(2S)-1-(3-bromo-4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 71911370
[1-(3-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 3809437
2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid
CID 61408834

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol (CID 107858899) is [(2S)-1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol is O=S(=O)(c1ccc(CBr)cc1)N1CCC[C@H]1CO.
What is the InChIKey of [(2S)-1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol?
The InChIKey is RLBQPILLNYKUAK-NSHDSACASA-N. The full InChI is InChI=1S/C12H16BrNO3S/c13-8-10-3-5-12(6-4-10)18(16,17)14-7-1-2-11(14)9-15/h3-6,11,15H,1-2,7-9H2/t11-/m0/s1.
What are the key properties of [(2S)-1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol?
[(2S)-1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol has a molecular weight of 334.24 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 107858899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).