1-(2-ethylhexyl)-5-oxopyrrolidine-3-sulfonyl fluoride

C12H22FNO3S — CID 168713213

IUPAC1-(2-ethylhexyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCCCCC(CC)CN1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C12H22FNO3S/c1-3-5-6-10(4-2)8-14-9-11(7-12(14)15)18(13,16)17/h10-11H,3-9H2,1-2H3
InChIKeySTAZRHAWDXKRBH-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.10
Rot. Bonds7

About 1-(2-ethylhexyl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(2-ethylhexyl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168713213) has the molecular formula C12H22FNO3S and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(2-ethylhexyl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168713213
Molecular FormulaC12H22FNO3S
Molecular Weight279.38 g/mol
Exact Mass279.13
IUPAC Name1-(2-ethylhexyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCCCCC(CC)CN1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C12H22FNO3S/c1-3-5-6-10(4-2)8-14-9-11(7-12(14)15)18(13,16)17/h10-11H,3-9H2,1-2H3
InChIKeySTAZRHAWDXKRBH-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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(2-ethylhexyl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168713213) is 1-(2-ethylhexyl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(2-ethylhexyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(2-ethylhexyl)-5-oxopyrrolidine-3-sulfonyl fluoride is CCCCC(CC)CN1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of 1-(2-ethylhexyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is STAZRHAWDXKRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO3S/c1-3-5-6-10(4-2)8-14-9-11(7-12(14)15)18(13,16)17/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-(2-ethylhexyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(2-ethylhexyl)-5-oxopyrrolidine-3-sulfonyl 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-(2-ethylhexyl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168713213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).