3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpyrrolidine

C11H13ClFNO2S — CID 63400843

IUPAC3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpyrrolidine
SMILESO=S(=O)(c1cccc(F)c1)N1CCC(CCl)C1
InChIInChI=1S/C11H13ClFNO2S/c12-7-9-4-5-14(8-9)17(15,16)11-3-1-2-10(13)6-11/h1-3,6,9H,4-5,7-8H2
InChIKeyFKNSANHQHPFCMJ-UHFFFAOYSA-N
MW277.75 g/mol
LogP2.08
Rot. Bonds3

About 3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpyrrolidine

3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpyrrolidine (PubChem CID 63400843) has the molecular formula C11H13ClFNO2S and a molecular weight of 277.75 g/mol. Its IUPAC name is 3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpyrrolidine
PubChem CID63400843
Molecular FormulaC11H13ClFNO2S
Molecular Weight277.75 g/mol
Exact Mass277.03
IUPAC Name3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpyrrolidine
SMILESO=S(=O)(c1cccc(F)c1)N1CCC(CCl)C1
InChIInChI=1S/C11H13ClFNO2S/c12-7-9-4-5-14(8-9)17(15,16)11-3-1-2-10(13)6-11/h1-3,6,9H,4-5,7-8H2
InChIKeyFKNSANHQHPFCMJ-UHFFFAOYSA-N
XLogP2.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpiperidine
CID 63397711
3-(chloromethyl)-1-(2,4-difluorophenyl)sulfonylpyrrolidine
CID 63400627
2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid
CID 53211439
1-(benzenesulfonyl)-3-(chloromethyl)piperidine
CID 63397663
1-(3-fluorophenyl)sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984029
1-(3-fluorophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585208
3-(chloromethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine
CID 63400425
1-(3-fluorophenyl)sulfonyl-N,3-dimethylpiperidin-4-amine
CID 114498866
1-(3-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 16775048
[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
1-(3-fluorophenyl)sulfonylpiperidine-3-sulfonamide
CID 61132900
(3R)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 40639359

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpyrrolidine?
The IUPAC name of 3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpyrrolidine (CID 63400843) is 3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpyrrolidine.
What is the SMILES notation for 3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpyrrolidine?
The canonical SMILES for 3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpyrrolidine is O=S(=O)(c1cccc(F)c1)N1CCC(CCl)C1.
What is the InChIKey of 3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpyrrolidine?
The InChIKey is FKNSANHQHPFCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2S/c12-7-9-4-5-14(8-9)17(15,16)11-3-1-2-10(13)6-11/h1-3,6,9H,4-5,7-8H2.
What are the key properties of 3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpyrrolidine?
3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpyrrolidine has a molecular weight of 277.75 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-(3-fluorophenyl)sulfonylpyrrolidine is sourced from PubChem (CID 63400843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).