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

C13H24FNO3S — CID 168674812

IUPAC(1-octan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
SMILESCCCCCCC(C)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H24FNO3S/c1-3-4-5-6-7-11(2)15-9-12(8-13(15)16)10-19(14,17)18/h11-12H,3-10H2,1-2H3
InChIKeyZXWJYIOVVIUQBW-UHFFFAOYSA-N
MW293.40 g/mol
LogP2.49
Rot. Bonds8

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

(1-octan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride (PubChem CID 168674812) has the molecular formula C13H24FNO3S and a molecular weight of 293.40 g/mol. Its IUPAC name is (1-octan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride.

Molecular Properties

Compound Name(1-octan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
PubChem CID168674812
Molecular FormulaC13H24FNO3S
Molecular Weight293.40 g/mol
Exact Mass293.15
IUPAC Name(1-octan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
SMILESCCCCCCC(C)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H24FNO3S/c1-3-4-5-6-7-11(2)15-9-12(8-13(15)16)10-19(14,17)18/h11-12H,3-10H2,1-2H3
InChIKeyZXWJYIOVVIUQBW-UHFFFAOYSA-N
XLogP2.49
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-octan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride?
The IUPAC name of (1-octan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride (CID 168674812) is (1-octan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride.
What is the SMILES notation for (1-octan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride?
The canonical SMILES for (1-octan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride is CCCCCCC(C)N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of (1-octan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride?
The InChIKey is ZXWJYIOVVIUQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24FNO3S/c1-3-4-5-6-7-11(2)15-9-12(8-13(15)16)10-19(14,17)18/h11-12H,3-10H2,1-2H3.
What are the key properties of (1-octan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride?
(1-octan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride has a molecular weight of 293.40 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-octan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride is sourced from PubChem (CID 168674812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).