[1-[4-(difluoromethoxy)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]methanesulfonate

C12H11F3NO5S- — CID 150118392

IUPAC[1-[4-(difluoromethoxy)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]methanesulfonate
SMILESO=C1C(CS(=O)(=O)[O-])CCN1c1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C12H12F3NO5S/c13-9-5-8(1-2-10(9)21-12(14)15)16-4-3-7(11(16)17)6-22(18,19)20/h1-2,5,7,12H,3-4,6H2,(H,18,19,20)/p-1
InChIKeyDYSQJJBPMBRFIA-UHFFFAOYSA-M
MW338.28 g/mol
LogP1.33
Rot. Bonds5

About [1-[4-(difluoromethoxy)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]methanesulfonate

[1-[4-(difluoromethoxy)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]methanesulfonate (PubChem CID 150118392) has the molecular formula C12H11F3NO5S- and a molecular weight of 338.28 g/mol. Its IUPAC name is [1-[4-(difluoromethoxy)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]methanesulfonate.

Molecular Properties

Compound Name[1-[4-(difluoromethoxy)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]methanesulfonate
PubChem CID150118392
Molecular FormulaC12H11F3NO5S-
Molecular Weight338.28 g/mol
Exact Mass338.03
IUPAC Name[1-[4-(difluoromethoxy)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]methanesulfonate
SMILESO=C1C(CS(=O)(=O)[O-])CCN1c1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C12H12F3NO5S/c13-9-5-8(1-2-10(9)21-12(14)15)16-4-3-7(11(16)17)6-22(18,19)20/h1-2,5,7,12H,3-4,6H2,(H,18,19,20)/p-1
InChIKeyDYSQJJBPMBRFIA-UHFFFAOYSA-M
XLogP1.33
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(difluoromethoxy)-4-methylphenyl]-3-iodopyrrolidin-2-one
CID 54405247
1-[1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonylpiperidin-2-yl]ethanamine
CID 120999576
1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonylpiperidin-3-amine
CID 120874368
1-(3-fluoro-4-methylphenyl)-3-methylpyrrolidin-2-one
CID 118221110
[1-[3-(difluoromethoxy)-4-methylphenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676012
3-bromo-1-(3,4-difluorophenyl)pyrrolidin-2-one
CID 63788910
4-(3-ethyl-2-oxopyrrolidin-1-yl)-N-methylbenzenesulfonamide
CID 59465649
4-(difluoromethoxy)-3-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 120874646
(3S,4S)-1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103777
4-(difluoromethoxy)-3-fluoro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 120874438
1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-1,4-diazepane
CID 120999337
4-(3-ethyl-2-oxopyrrolidin-1-yl)benzenesulfonyl chloride;3-ethyl-1-phenylpyrrolidin-2-one
CID 158057819

Frequently Asked Questions

What is the IUPAC name of [1-[4-(difluoromethoxy)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]methanesulfonate?
The IUPAC name of [1-[4-(difluoromethoxy)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]methanesulfonate (CID 150118392) is [1-[4-(difluoromethoxy)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]methanesulfonate.
What is the SMILES notation for [1-[4-(difluoromethoxy)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]methanesulfonate?
The canonical SMILES for [1-[4-(difluoromethoxy)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]methanesulfonate is O=C1C(CS(=O)(=O)[O-])CCN1c1ccc(OC(F)F)c(F)c1.
What is the InChIKey of [1-[4-(difluoromethoxy)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]methanesulfonate?
The InChIKey is DYSQJJBPMBRFIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12F3NO5S/c13-9-5-8(1-2-10(9)21-12(14)15)16-4-3-7(11(16)17)6-22(18,19)20/h1-2,5,7,12H,3-4,6H2,(H,18,19,20)/p-1.
What are the key properties of [1-[4-(difluoromethoxy)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]methanesulfonate?
[1-[4-(difluoromethoxy)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]methanesulfonate has a molecular weight of 338.28 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(difluoromethoxy)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]methanesulfonate is sourced from PubChem (CID 150118392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).