(1-heptan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride

C12H22FNO3S — CID 168674810

IUPAC(1-heptan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
SMILESCCCCCC(C)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H22FNO3S/c1-3-4-5-6-10(2)14-8-11(7-12(14)15)9-18(13,16)17/h10-11H,3-9H2,1-2H3
InChIKeyOBGNWGZJABHGRR-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.10
Rot. Bonds7

About (1-heptan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride

(1-heptan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride (PubChem CID 168674810) has the molecular formula C12H22FNO3S and a molecular weight of 279.38 g/mol. Its IUPAC name is (1-heptan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride.

Molecular Properties

Compound Name(1-heptan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
PubChem CID168674810
Molecular FormulaC12H22FNO3S
Molecular Weight279.38 g/mol
Exact Mass279.13
IUPAC Name(1-heptan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
SMILESCCCCCC(C)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H22FNO3S/c1-3-4-5-6-10(2)14-8-11(7-12(14)15)9-18(13,16)17/h10-11H,3-9H2,1-2H3
InChIKeyOBGNWGZJABHGRR-UHFFFAOYSA-N
XLogP2.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-heptan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-heptan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride?
The IUPAC name of (1-heptan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride (CID 168674810) is (1-heptan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride.
What is the SMILES notation for (1-heptan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride?
The canonical SMILES for (1-heptan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride is CCCCCC(C)N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of (1-heptan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride?
The InChIKey is OBGNWGZJABHGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO3S/c1-3-4-5-6-10(2)14-8-11(7-12(14)15)9-18(13,16)17/h10-11H,3-9H2,1-2H3.
What are the key properties of (1-heptan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride?
(1-heptan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride has a molecular weight of 279.38 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-heptan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride is sourced from PubChem (CID 168674810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).