[1-(2-iodo-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

C12H13ClINO3S — CID 168673308

IUPAC[1-(2-iodo-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCc1ccc(I)c(N2CC(CS(=O)(=O)Cl)CC2=O)c1
InChIInChI=1S/C12H13ClINO3S/c1-8-2-3-10(14)11(4-8)15-6-9(5-12(15)16)7-19(13,17)18/h2-4,9H,5-7H2,1H3
InChIKeyDAYSWYXICSPBEM-UHFFFAOYSA-N
MW413.66 g/mol
LogP2.52
Rot. Bonds3

About [1-(2-iodo-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

[1-(2-iodo-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168673308) has the molecular formula C12H13ClINO3S and a molecular weight of 413.66 g/mol. Its IUPAC name is [1-(2-iodo-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-(2-iodo-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168673308
Molecular FormulaC12H13ClINO3S
Molecular Weight413.66 g/mol
Exact Mass412.93
IUPAC Name[1-(2-iodo-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCc1ccc(I)c(N2CC(CS(=O)(=O)Cl)CC2=O)c1
InChIInChI=1S/C12H13ClINO3S/c1-8-2-3-10(14)11(4-8)15-6-9(5-12(15)16)7-19(13,17)18/h2-4,9H,5-7H2,1H3
InChIKeyDAYSWYXICSPBEM-UHFFFAOYSA-N
XLogP2.52
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.66
LogP ≤ 52.52
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-(2,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673300
4-(chloromethyl)-1-(2-iodo-5-methylphenyl)pyrrolidin-2-one
CID 168507760
[1-(2,4-dichloro-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673228
[5-oxo-1-(2,4,5-trichlorophenyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673880
[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673106
[1-(5-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673985
[1-(4-chloro-3-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674043
[1-(3-iodo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673111
[1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673318
[5-oxo-1-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673907
[1-(2-chloro-5-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673991
[1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673398

Frequently Asked Questions

What is the IUPAC name of [1-(2-iodo-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-(2-iodo-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168673308) is [1-(2-iodo-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-(2-iodo-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-(2-iodo-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is Cc1ccc(I)c(N2CC(CS(=O)(=O)Cl)CC2=O)c1.
What is the InChIKey of [1-(2-iodo-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is DAYSWYXICSPBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClINO3S/c1-8-2-3-10(14)11(4-8)15-6-9(5-12(15)16)7-19(13,17)18/h2-4,9H,5-7H2,1H3.
What are the key properties of [1-(2-iodo-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-(2-iodo-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 413.66 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-iodo-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168673308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).