[1-[3-(2-methylprop-2-enoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

C15H18ClNO4S — CID 168672720

IUPAC[1-[3-(2-methylprop-2-enoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESC=C(C)COc1cccc(N2CC(CS(=O)(=O)Cl)CC2=O)c1
InChIInChI=1S/C15H18ClNO4S/c1-11(2)9-21-14-5-3-4-13(7-14)17-8-12(6-15(17)18)10-22(16,19)20/h3-5,7,12H,1,6,8-10H2,2H3
InChIKeyZQOMCCNRTXDSCG-UHFFFAOYSA-N
MW343.83 g/mol
LogP2.56
Rot. Bonds6

About [1-[3-(2-methylprop-2-enoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

[1-[3-(2-methylprop-2-enoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168672720) has the molecular formula C15H18ClNO4S and a molecular weight of 343.83 g/mol. Its IUPAC name is [1-[3-(2-methylprop-2-enoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-[3-(2-methylprop-2-enoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168672720
Molecular FormulaC15H18ClNO4S
Molecular Weight343.83 g/mol
Exact Mass343.06
IUPAC Name[1-[3-(2-methylprop-2-enoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESC=C(C)COc1cccc(N2CC(CS(=O)(=O)Cl)CC2=O)c1
InChIInChI=1S/C15H18ClNO4S/c1-11(2)9-21-14-5-3-4-13(7-14)17-8-12(6-15(17)18)10-22(16,19)20/h3-5,7,12H,1,6,8-10H2,2H3
InChIKeyZQOMCCNRTXDSCG-UHFFFAOYSA-N
XLogP2.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-1-[3-(2-methylprop-2-enoxy)phenyl]pyrrolidin-2-one
CID 168701900
1-[3-(2-methylprop-2-enoxy)phenyl]-5-oxopyrrolidine-3-sulfonamide
CID 168716937
[5-oxo-1-(3-pyridin-2-yloxyphenyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168674461
[5-oxo-1-(3-phenylmethoxyphenyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677695
[5-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677693
[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
[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-(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-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673237

Frequently Asked Questions

What is the IUPAC name of [1-[3-(2-methylprop-2-enoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-[3-(2-methylprop-2-enoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168672720) is [1-[3-(2-methylprop-2-enoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-[3-(2-methylprop-2-enoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-[3-(2-methylprop-2-enoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is C=C(C)COc1cccc(N2CC(CS(=O)(=O)Cl)CC2=O)c1.
What is the InChIKey of [1-[3-(2-methylprop-2-enoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is ZQOMCCNRTXDSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4S/c1-11(2)9-21-14-5-3-4-13(7-14)17-8-12(6-15(17)18)10-22(16,19)20/h3-5,7,12H,1,6,8-10H2,2H3.
What are the key properties of [1-[3-(2-methylprop-2-enoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-[3-(2-methylprop-2-enoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 343.83 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2-methylprop-2-enoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168672720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).