(4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-2-one

C12H12F3NO3S — CID 125483189

IUPAC(4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C(F)(F)F)CC2=O)cc1
InChIInChI=1S/C12H12F3NO3S/c1-8-2-4-10(5-3-8)20(18,19)16-7-9(6-11(16)17)12(13,14)15/h2-5,9H,6-7H2,1H3/t9-/m1/s1
InChIKeyPYDUBGWJBKBART-SECBINFHSA-N
MW307.29 g/mol
LogP2.09
Rot. Bonds2

About (4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-2-one

(4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-2-one (PubChem CID 125483189) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is (4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-2-one
PubChem CID125483189
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC Name(4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H](C(F)(F)F)CC2=O)cc1
InChIInChI=1S/C12H12F3NO3S/c1-8-2-4-10(5-3-8)20(18,19)16-7-9(6-11(16)17)12(13,14)15/h2-5,9H,6-7H2,1H3/t9-/m1/s1
InChIKeyPYDUBGWJBKBART-SECBINFHSA-N
XLogP2.09
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-2-one?
The IUPAC name of (4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-2-one (CID 125483189) is (4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-2-one?
The canonical SMILES for (4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-2-one is Cc1ccc(S(=O)(=O)N2C[C@H](C(F)(F)F)CC2=O)cc1.
What is the InChIKey of (4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-2-one?
The InChIKey is PYDUBGWJBKBART-SECBINFHSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c1-8-2-4-10(5-3-8)20(18,19)16-7-9(6-11(16)17)12(13,14)15/h2-5,9H,6-7H2,1H3/t9-/m1/s1.
What are the key properties of (4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-2-one?
(4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-2-one has a molecular weight of 307.29 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 125483189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).