5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-3-sulfonyl chloride

C12H17ClF3NO3S — CID 168712031

IUPAC5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H17ClF3NO3S/c13-21(19,20)10-5-11(18)17(7-10)6-8-1-3-9(4-2-8)12(14,15)16/h8-10H,1-7H2
InChIKeyOZUQXFLEXFLQMX-UHFFFAOYSA-N
MW347.79 g/mol
LogP2.52
Rot. Bonds3

About 5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-3-sulfonyl chloride

5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-3-sulfonyl chloride (PubChem CID 168712031) has the molecular formula C12H17ClF3NO3S and a molecular weight of 347.79 g/mol. Its IUPAC name is 5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-3-sulfonyl chloride
PubChem CID168712031
Molecular FormulaC12H17ClF3NO3S
Molecular Weight347.79 g/mol
Exact Mass347.06
IUPAC Name5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H17ClF3NO3S/c13-21(19,20)10-5-11(18)17(7-10)6-8-1-3-9(4-2-8)12(14,15)16/h8-10H,1-7H2
InChIKeyOZUQXFLEXFLQMX-UHFFFAOYSA-N
XLogP2.52
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.79
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclohexylmethyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712043
5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-3-carboxylic acid
CID 168691313
1-(2-methoxyethyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711430
5-oxo-1-pentylpyrrolidine-3-sulfonyl chloride
CID 168711163
1-(2,2-diethoxyethyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711208
5-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrrolidine-3-sulfonyl chloride
CID 168712180
1-(3-methoxypropyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711428
4-(chloromethyl)-1-(cyclohexylmethyl)pyrrolidin-2-one
CID 168508195
1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711571
5-oxo-1-(3-propan-2-yloxypropyl)pyrrolidine-3-sulfonyl chloride
CID 168711091
5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-sulfonyl chloride
CID 168712792
1-(cyclopropylmethyl)-4-ethynylpyrrolidin-2-one
CID 168501550

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-3-sulfonyl chloride?
The IUPAC name of 5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-3-sulfonyl chloride (CID 168712031) is 5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-3-sulfonyl chloride is O=C1CC(S(=O)(=O)Cl)CN1CC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-3-sulfonyl chloride?
The InChIKey is OZUQXFLEXFLQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF3NO3S/c13-21(19,20)10-5-11(18)17(7-10)6-8-1-3-9(4-2-8)12(14,15)16/h8-10H,1-7H2.
What are the key properties of 5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-3-sulfonyl chloride?
5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-3-sulfonyl chloride has a molecular weight of 347.79 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168712031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).