4-(1-octylsulfonylpiperidin-4-yl)butanoic acid

C17H33NO4S — CID 68947730

IUPAC4-(1-octylsulfonylpiperidin-4-yl)butanoic acid
SMILESCCCCCCCCS(=O)(=O)N1CCC(CCCC(=O)O)CC1
InChIInChI=1S/C17H33NO4S/c1-2-3-4-5-6-7-15-23(21,22)18-13-11-16(12-14-18)9-8-10-17(19)20/h16H,2-15H2,1H3,(H,19,20)
InChIKeyIFNQRUQFCHQUJV-UHFFFAOYSA-N
MW347.52 g/mol
LogP3.64
Rot. Bonds12

About 4-(1-octylsulfonylpiperidin-4-yl)butanoic acid

4-(1-octylsulfonylpiperidin-4-yl)butanoic acid (PubChem CID 68947730) has the molecular formula C17H33NO4S and a molecular weight of 347.52 g/mol. Its IUPAC name is 4-(1-octylsulfonylpiperidin-4-yl)butanoic acid.

Molecular Properties

Compound Name4-(1-octylsulfonylpiperidin-4-yl)butanoic acid
PubChem CID68947730
Molecular FormulaC17H33NO4S
Molecular Weight347.52 g/mol
Exact Mass347.21
IUPAC Name4-(1-octylsulfonylpiperidin-4-yl)butanoic acid
SMILESCCCCCCCCS(=O)(=O)N1CCC(CCCC(=O)O)CC1
InChIInChI=1S/C17H33NO4S/c1-2-3-4-5-6-7-15-23(21,22)18-13-11-16(12-14-18)9-8-10-17(19)20/h16H,2-15H2,1H3,(H,19,20)
InChIKeyIFNQRUQFCHQUJV-UHFFFAOYSA-N
XLogP3.64
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
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 4-(1-octylsulfonylpiperidin-4-yl)butanoic acid?
The IUPAC name of 4-(1-octylsulfonylpiperidin-4-yl)butanoic acid (CID 68947730) is 4-(1-octylsulfonylpiperidin-4-yl)butanoic acid.
What is the SMILES notation for 4-(1-octylsulfonylpiperidin-4-yl)butanoic acid?
The canonical SMILES for 4-(1-octylsulfonylpiperidin-4-yl)butanoic acid is CCCCCCCCS(=O)(=O)N1CCC(CCCC(=O)O)CC1.
What is the InChIKey of 4-(1-octylsulfonylpiperidin-4-yl)butanoic acid?
The InChIKey is IFNQRUQFCHQUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO4S/c1-2-3-4-5-6-7-15-23(21,22)18-13-11-16(12-14-18)9-8-10-17(19)20/h16H,2-15H2,1H3,(H,19,20).
What are the key properties of 4-(1-octylsulfonylpiperidin-4-yl)butanoic acid?
4-(1-octylsulfonylpiperidin-4-yl)butanoic acid has a molecular weight of 347.52 g/mol, XLogP of 3.64, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-octylsulfonylpiperidin-4-yl)butanoic acid is sourced from PubChem (CID 68947730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).