[1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

C12H10ClF4NO3S — CID 168674206

IUPAC[1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESO=C1CC(CS(=O)(=O)Cl)CN1c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C12H10ClF4NO3S/c13-22(20,21)6-7-4-10(19)18(5-7)9-3-1-2-8(11(9)14)12(15,16)17/h1-3,7H,4-6H2
InChIKeyGDFCMPOALBFLLL-UHFFFAOYSA-N
MW359.73 g/mol
LogP2.77
Rot. Bonds3

About [1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

[1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168674206) has the molecular formula C12H10ClF4NO3S and a molecular weight of 359.73 g/mol. Its IUPAC name is [1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168674206
Molecular FormulaC12H10ClF4NO3S
Molecular Weight359.73 g/mol
Exact Mass359.00
IUPAC Name[1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESO=C1CC(CS(=O)(=O)Cl)CN1c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C12H10ClF4NO3S/c13-22(20,21)6-7-4-10(19)18(5-7)9-3-1-2-8(11(9)14)12(15,16)17/h1-3,7H,4-6H2
InChIKeyGDFCMPOALBFLLL-UHFFFAOYSA-N
XLogP2.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.73
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673398
1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712610
1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663752
[1-(2-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673123
4-(azidomethyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168658023
[1-(5-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673985
[5-oxo-1-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673907
4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168509216
[1-(2-chloro-5-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673991
[1-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682229
[1-(2-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675118
[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676964

Frequently Asked Questions

What is the IUPAC name of [1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168674206) is [1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is O=C1CC(CS(=O)(=O)Cl)CN1c1cccc(C(F)(F)F)c1F.
What is the InChIKey of [1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is GDFCMPOALBFLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF4NO3S/c13-22(20,21)6-7-4-10(19)18(5-7)9-3-1-2-8(11(9)14)12(15,16)17/h1-3,7H,4-6H2.
What are the key properties of [1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 359.73 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168674206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).