1-(4-iodo-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

C11H11FINO3S — CID 168714313

IUPAC1-(4-iodo-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCc1cc(N2CC(S(=O)(=O)F)CC2=O)ccc1I
InChIInChI=1S/C11H11FINO3S/c1-7-4-8(2-3-10(7)13)14-6-9(5-11(14)15)18(12,16)17/h2-4,9H,5-6H2,1H3
InChIKeyQNEOBVPQTKHINB-UHFFFAOYSA-N
MW383.18 g/mol
LogP2.00
Rot. Bonds2

About 1-(4-iodo-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(4-iodo-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168714313) has the molecular formula C11H11FINO3S and a molecular weight of 383.18 g/mol. Its IUPAC name is 1-(4-iodo-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(4-iodo-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168714313
Molecular FormulaC11H11FINO3S
Molecular Weight383.18 g/mol
Exact Mass382.95
IUPAC Name1-(4-iodo-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCc1cc(N2CC(S(=O)(=O)F)CC2=O)ccc1I
InChIInChI=1S/C11H11FINO3S/c1-7-4-8(2-3-10(7)13)14-6-9(5-11(14)15)18(12,16)17/h2-4,9H,5-6H2,1H3
InChIKeyQNEOBVPQTKHINB-UHFFFAOYSA-N
XLogP2.00
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.18
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714406
1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715421
1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713630
1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714211
1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715381
1-(6-iodo-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715519
1-(3-chloro-4-iodophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712434
1-(3-tert-butylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713526
1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713785
1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715960
1-(3-ethynylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713435
5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-sulfonyl fluoride
CID 168715991

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodo-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(4-iodo-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168714313) is 1-(4-iodo-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(4-iodo-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(4-iodo-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is Cc1cc(N2CC(S(=O)(=O)F)CC2=O)ccc1I.
What is the InChIKey of 1-(4-iodo-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is QNEOBVPQTKHINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FINO3S/c1-7-4-8(2-3-10(7)13)14-6-9(5-11(14)15)18(12,16)17/h2-4,9H,5-6H2,1H3.
What are the key properties of 1-(4-iodo-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(4-iodo-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 383.18 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodo-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168714313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).