1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride

C11H8ClF2NO5S — CID 168712859

IUPAC1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C11H8ClF2NO5S/c12-21(17,18)6-4-9(16)15(5-6)7-2-1-3-8-10(7)20-11(13,14)19-8/h1-3,6H,4-5H2
InChIKeyZLUVPBYXLMKTMA-UHFFFAOYSA-N
MW339.70 g/mol
LogP1.68
Rot. Bonds2

About 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride

1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride (PubChem CID 168712859) has the molecular formula C11H8ClF2NO5S and a molecular weight of 339.70 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride
PubChem CID168712859
Molecular FormulaC11H8ClF2NO5S
Molecular Weight339.70 g/mol
Exact Mass338.98
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C11H8ClF2NO5S/c12-21(17,18)6-4-9(16)15(5-6)7-2-1-3-8-10(7)20-11(13,14)19-8/h1-3,6H,4-5H2
InChIKeyZLUVPBYXLMKTMA-UHFFFAOYSA-N
XLogP1.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.70
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672184
S-[1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707260
1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711657
1-(5-bromonaphthalen-1-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712717
1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712610
1-(2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712878
5-oxo-1-[2-(trifluoromethoxy)phenyl]pyrrolidine-3-sulfonyl chloride
CID 168712596
1-(1-methylindazol-7-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711997
1-[2-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712705
5-oxo-1-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride
CID 168712710
1-(2-bromo-3-chlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716060
1-(5-bromonaphthalen-1-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715845

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride (CID 168712859) is 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride is O=C1CC(S(=O)(=O)Cl)CN1c1cccc2c1OC(F)(F)O2.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
The InChIKey is ZLUVPBYXLMKTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF2NO5S/c12-21(17,18)6-4-9(16)15(5-6)7-2-1-3-8-10(7)20-11(13,14)19-8/h1-3,6H,4-5H2.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride?
1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride has a molecular weight of 339.70 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168712859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).