1-hexylsulfonylpyrrolidine

C10H21NO2S — CID 20514664

IUPAC1-hexylsulfonylpyrrolidine
SMILESCCCCCCS(=O)(=O)N1CCCC1
InChIInChI=1S/C10H21NO2S/c1-2-3-4-7-10-14(12,13)11-8-5-6-9-11/h2-10H2,1H3
InChIKeyDGOUCROQMVJTNG-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.99
Rot. Bonds6

About 1-hexylsulfonylpyrrolidine

1-hexylsulfonylpyrrolidine (PubChem CID 20514664) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is 1-hexylsulfonylpyrrolidine.

Molecular Properties

Compound Name1-hexylsulfonylpyrrolidine
PubChem CID20514664
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Name1-hexylsulfonylpyrrolidine
SMILESCCCCCCS(=O)(=O)N1CCCC1
InChIInChI=1S/C10H21NO2S/c1-2-3-4-7-10-14(12,13)11-8-5-6-9-11/h2-10H2,1H3
InChIKeyDGOUCROQMVJTNG-UHFFFAOYSA-N
XLogP1.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-hexylsulfonylpyrrolidine?
The IUPAC name of 1-hexylsulfonylpyrrolidine (CID 20514664) is 1-hexylsulfonylpyrrolidine.
What is the SMILES notation for 1-hexylsulfonylpyrrolidine?
The canonical SMILES for 1-hexylsulfonylpyrrolidine is CCCCCCS(=O)(=O)N1CCCC1.
What is the InChIKey of 1-hexylsulfonylpyrrolidine?
The InChIKey is DGOUCROQMVJTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-2-3-4-7-10-14(12,13)11-8-5-6-9-11/h2-10H2,1H3.
What are the key properties of 1-hexylsulfonylpyrrolidine?
1-hexylsulfonylpyrrolidine has a molecular weight of 219.35 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylsulfonylpyrrolidine is sourced from PubChem (CID 20514664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).