(1-cyclooctyl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride

C13H22FNO3S — CID 168676354

IUPAC(1-cyclooctyl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1C1CCCCCCC1
InChIInChI=1S/C13H22FNO3S/c14-19(17,18)10-11-8-13(16)15(9-11)12-6-4-2-1-3-5-7-12/h11-12H,1-10H2
InChIKeyKKIOKVVFWLSNHH-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.25
Rot. Bonds3

About (1-cyclooctyl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride

(1-cyclooctyl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride (PubChem CID 168676354) has the molecular formula C13H22FNO3S and a molecular weight of 291.39 g/mol. Its IUPAC name is (1-cyclooctyl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride.

Molecular Properties

Compound Name(1-cyclooctyl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
PubChem CID168676354
Molecular FormulaC13H22FNO3S
Molecular Weight291.39 g/mol
Exact Mass291.13
IUPAC Name(1-cyclooctyl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1C1CCCCCCC1
InChIInChI=1S/C13H22FNO3S/c14-19(17,18)10-11-8-13(16)15(9-11)12-6-4-2-1-3-5-7-12/h11-12H,1-10H2
InChIKeyKKIOKVVFWLSNHH-UHFFFAOYSA-N
XLogP2.25
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-cyclooctyl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride?
The IUPAC name of (1-cyclooctyl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride (CID 168676354) is (1-cyclooctyl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride.
What is the SMILES notation for (1-cyclooctyl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride?
The canonical SMILES for (1-cyclooctyl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1C1CCCCCCC1.
What is the InChIKey of (1-cyclooctyl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride?
The InChIKey is KKIOKVVFWLSNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO3S/c14-19(17,18)10-11-8-13(16)15(9-11)12-6-4-2-1-3-5-7-12/h11-12H,1-10H2.
What are the key properties of (1-cyclooctyl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride?
(1-cyclooctyl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride has a molecular weight of 291.39 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclooctyl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride is sourced from PubChem (CID 168676354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).