[1-(4-fluoro-2-methoxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

C12H12ClFN2O6S — CID 168673045

IUPAC[1-(4-fluoro-2-methoxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCOc1cc(F)c([N+](=O)[O-])cc1N1CC(CS(=O)(=O)Cl)CC1=O
InChIInChI=1S/C12H12ClFN2O6S/c1-22-11-3-8(14)9(16(18)19)4-10(11)15-5-7(2-12(15)17)6-23(13,20)21/h3-4,7H,2,5-6H2,1H3
InChIKeyJBZWKVHPQOSFMA-UHFFFAOYSA-N
MW366.75 g/mol
LogP1.66
Rot. Bonds5

About [1-(4-fluoro-2-methoxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

[1-(4-fluoro-2-methoxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168673045) has the molecular formula C12H12ClFN2O6S and a molecular weight of 366.75 g/mol. Its IUPAC name is [1-(4-fluoro-2-methoxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-(4-fluoro-2-methoxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168673045
Molecular FormulaC12H12ClFN2O6S
Molecular Weight366.75 g/mol
Exact Mass366.01
IUPAC Name[1-(4-fluoro-2-methoxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESCOc1cc(F)c([N+](=O)[O-])cc1N1CC(CS(=O)(=O)Cl)CC1=O
InChIInChI=1S/C12H12ClFN2O6S/c1-22-11-3-8(14)9(16(18)19)4-10(11)15-5-7(2-12(15)17)6-23(13,20)21/h3-4,7H,2,5-6H2,1H3
InChIKeyJBZWKVHPQOSFMA-UHFFFAOYSA-N
XLogP1.66
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.75
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-1-(4-fluoro-2-methoxy-5-nitrophenyl)pyrrolidin-2-one
CID 168504118
1-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670116
[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673268
[1-(2-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673123
[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673106
[1-(2-bromo-4-fluoro-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676903
[1-(2-fluoro-6-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673174
[1-(6-methoxy-3-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673093
[5-oxo-1-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673907
[1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675707
[1-(5-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673985
1-(2-amino-5-fluoro-4-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508651

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoro-2-methoxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-(4-fluoro-2-methoxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168673045) is [1-(4-fluoro-2-methoxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-(4-fluoro-2-methoxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-(4-fluoro-2-methoxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is COc1cc(F)c([N+](=O)[O-])cc1N1CC(CS(=O)(=O)Cl)CC1=O.
What is the InChIKey of [1-(4-fluoro-2-methoxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is JBZWKVHPQOSFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O6S/c1-22-11-3-8(14)9(16(18)19)4-10(11)15-5-7(2-12(15)17)6-23(13,20)21/h3-4,7H,2,5-6H2,1H3.
What are the key properties of [1-(4-fluoro-2-methoxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-(4-fluoro-2-methoxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 366.75 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoro-2-methoxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168673045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).