4-(3-methoxypyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride

C11H14FNO5S2 — CID 103532003

IUPAC4-(3-methoxypyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride
SMILESCOC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)F)cc2)C1
InChIInChI=1S/C11H14FNO5S2/c1-18-9-6-7-13(8-9)20(16,17)11-4-2-10(3-5-11)19(12,14)15/h2-5,9H,6-8H2,1H3
InChIKeyYAZKJIZVDRYFJW-UHFFFAOYSA-N
MW323.37 g/mol
LogP0.75
Rot. Bonds4

About 4-(3-methoxypyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride

4-(3-methoxypyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride (PubChem CID 103532003) has the molecular formula C11H14FNO5S2 and a molecular weight of 323.37 g/mol. Its IUPAC name is 4-(3-methoxypyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride.

Molecular Properties

Compound Name4-(3-methoxypyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride
PubChem CID103532003
Molecular FormulaC11H14FNO5S2
Molecular Weight323.37 g/mol
Exact Mass323.03
IUPAC Name4-(3-methoxypyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride
SMILESCOC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)F)cc2)C1
InChIInChI=1S/C11H14FNO5S2/c1-18-9-6-7-13(8-9)20(16,17)11-4-2-10(3-5-11)19(12,14)15/h2-5,9H,6-8H2,1H3
InChIKeyYAZKJIZVDRYFJW-UHFFFAOYSA-N
XLogP0.75
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride?
The IUPAC name of 4-(3-methoxypyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride (CID 103532003) is 4-(3-methoxypyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride.
What is the SMILES notation for 4-(3-methoxypyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride?
The canonical SMILES for 4-(3-methoxypyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride is COC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)F)cc2)C1.
What is the InChIKey of 4-(3-methoxypyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride?
The InChIKey is YAZKJIZVDRYFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO5S2/c1-18-9-6-7-13(8-9)20(16,17)11-4-2-10(3-5-11)19(12,14)15/h2-5,9H,6-8H2,1H3.
What are the key properties of 4-(3-methoxypyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride?
4-(3-methoxypyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride has a molecular weight of 323.37 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypyrrolidin-1-yl)sulfonylbenzenesulfonyl fluoride is sourced from PubChem (CID 103532003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).