5-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-sulfonyl chloride

C11H9ClF3NO3S — CID 168712180

IUPAC5-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H9ClF3NO3S/c12-20(18,19)7-3-10(17)16(5-7)4-6-1-8(13)11(15)9(14)2-6/h1-2,7H,3-5H2
InChIKeyCAQBMGFELXOVHO-UHFFFAOYSA-N
MW327.71 g/mol
LogP1.77
Rot. Bonds3

About 5-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-sulfonyl chloride

5-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-sulfonyl chloride (PubChem CID 168712180) has the molecular formula C11H9ClF3NO3S and a molecular weight of 327.71 g/mol. Its IUPAC name is 5-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name5-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-sulfonyl chloride
PubChem CID168712180
Molecular FormulaC11H9ClF3NO3S
Molecular Weight327.71 g/mol
Exact Mass326.99
IUPAC Name5-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H9ClF3NO3S/c12-20(18,19)7-3-10(17)16(5-7)4-6-1-8(13)11(15)9(14)2-6/h1-2,7H,3-5H2
InChIKeyCAQBMGFELXOVHO-UHFFFAOYSA-N
XLogP1.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.71
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711571
5-oxo-1-(quinolin-7-ylmethyl)pyrrolidine-3-sulfonyl chloride
CID 168712210
1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711841
1-[(2-chloro-3-pyridinyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712228
1-[(2,3-dichlorophenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712216
5-oxo-1-(quinolin-4-ylmethyl)pyrrolidine-3-sulfonyl chloride
CID 168712231
1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711550
1-[(2,5-difluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714971
5-oxo-1-pentylpyrrolidine-3-sulfonyl chloride
CID 168711163
1-(cyclohexylmethyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712043
1-(2-methoxyethyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711430
1-[2-(furan-2-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712116

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-sulfonyl chloride?
The IUPAC name of 5-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-sulfonyl chloride (CID 168712180) is 5-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 5-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 5-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-sulfonyl chloride is O=C1CC(S(=O)(=O)Cl)CN1Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 5-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-sulfonyl chloride?
The InChIKey is CAQBMGFELXOVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO3S/c12-20(18,19)7-3-10(17)16(5-7)4-6-1-8(13)11(15)9(14)2-6/h1-2,7H,3-5H2.
What are the key properties of 5-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-sulfonyl chloride?
5-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-sulfonyl chloride has a molecular weight of 327.71 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168712180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).