[1-(3-iodo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

C12H13ClINO4S — CID 168673111

IUPAC[1-(3-iodo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCOc1ccc(N2CC(CS(=O)(=O)Cl)CC2=O)cc1I
InChIInChI=1S/C12H13ClINO4S/c1-19-11-3-2-9(5-10(11)14)15-6-8(4-12(15)16)7-20(13,17)18/h2-3,5,8H,4,6-7H2,1H3
InChIKeyPVIKESAERCWPAK-UHFFFAOYSA-N
MW429.66 g/mol
LogP2.22
Rot. Bonds4

About [1-(3-iodo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

[1-(3-iodo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168673111) has the molecular formula C12H13ClINO4S and a molecular weight of 429.66 g/mol. Its IUPAC name is [1-(3-iodo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-(3-iodo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168673111
Molecular FormulaC12H13ClINO4S
Molecular Weight429.66 g/mol
Exact Mass428.93
IUPAC Name[1-(3-iodo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCOc1ccc(N2CC(CS(=O)(=O)Cl)CC2=O)cc1I
InChIInChI=1S/C12H13ClINO4S/c1-19-11-3-2-9(5-10(11)14)15-6-8(4-12(15)16)7-20(13,17)18/h2-3,5,8H,4,6-7H2,1H3
InChIKeyPVIKESAERCWPAK-UHFFFAOYSA-N
XLogP2.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.66
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-chloro-3-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674043
[1-(3-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673108
[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673106
[1-(2-fluoro-6-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673174
[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672650
methyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate
CID 168672954
[1-(2-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673123
[1-[3-bromo-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674011
[1-(2-iodo-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673308
[1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673318
[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673268
[5-oxo-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168674345

Frequently Asked Questions

What is the IUPAC name of [1-(3-iodo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-(3-iodo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168673111) is [1-(3-iodo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-(3-iodo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-(3-iodo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is COc1ccc(N2CC(CS(=O)(=O)Cl)CC2=O)cc1I.
What is the InChIKey of [1-(3-iodo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is PVIKESAERCWPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClINO4S/c1-19-11-3-2-9(5-10(11)14)15-6-8(4-12(15)16)7-20(13,17)18/h2-3,5,8H,4,6-7H2,1H3.
What are the key properties of [1-(3-iodo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-(3-iodo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 429.66 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-iodo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168673111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).