(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl iodide

C11H10ClFINO3S — CID 88572900

IUPAC(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl iodide
SMILESO=C(I)N1CC[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C11H10ClFINO3S/c12-9-5-7(13)1-2-10(9)19(17,18)8-3-4-15(6-8)11(14)16/h1-2,5,8H,3-4,6H2/t8-/m0/s1
InChIKeyQMNXWYOZUIWKIZ-QMMMGPOBSA-N
MW417.63 g/mol
LogP2.88
Rot. Bonds2

About (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl iodide

(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl iodide (PubChem CID 88572900) has the molecular formula C11H10ClFINO3S and a molecular weight of 417.63 g/mol. Its IUPAC name is (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl iodide.

Molecular Properties

Compound Name(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl iodide
PubChem CID88572900
Molecular FormulaC11H10ClFINO3S
Molecular Weight417.63 g/mol
Exact Mass416.91
IUPAC Name(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl iodide
SMILESO=C(I)N1CC[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C11H10ClFINO3S/c12-9-5-7(13)1-2-10(9)19(17,18)8-3-4-15(6-8)11(14)16/h1-2,5,8H,3-4,6H2/t8-/m0/s1
InChIKeyQMNXWYOZUIWKIZ-QMMMGPOBSA-N
XLogP2.88
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.63
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl iodide?
The IUPAC name of (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl iodide (CID 88572900) is (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl iodide.
What is the SMILES notation for (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl iodide?
The canonical SMILES for (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl iodide is O=C(I)N1CC[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl iodide?
The InChIKey is QMNXWYOZUIWKIZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H10ClFINO3S/c12-9-5-7(13)1-2-10(9)19(17,18)8-3-4-15(6-8)11(14)16/h1-2,5,8H,3-4,6H2/t8-/m0/s1.
What are the key properties of (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl iodide?
(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl iodide has a molecular weight of 417.63 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl iodide is sourced from PubChem (CID 88572900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).