3-(benzenesulfonyl)-1-butyl-3-octylcyclobutan-1-ol

C22H36O3S — CID 13140604

IUPAC3-(benzenesulfonyl)-1-butyl-3-octylcyclobutan-1-ol
SMILESCCCCCCCCC1(S(=O)(=O)c2ccccc2)CC(O)(CCCC)C1
InChIInChI=1S/C22H36O3S/c1-3-5-7-8-9-13-17-22(18-21(23,19-22)16-6-4-2)26(24,25)20-14-11-10-12-15-20/h10-12,14-15,23H,3-9,13,16-19H2,1-2H3
InChIKeyLVPRBJQNADINMD-UHFFFAOYSA-N
MW380.59 g/mol
LogP5.66
Rot. Bonds12

About 3-(benzenesulfonyl)-1-butyl-3-octylcyclobutan-1-ol

3-(benzenesulfonyl)-1-butyl-3-octylcyclobutan-1-ol (PubChem CID 13140604) has the molecular formula C22H36O3S and a molecular weight of 380.59 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-butyl-3-octylcyclobutan-1-ol.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-butyl-3-octylcyclobutan-1-ol
PubChem CID13140604
Molecular FormulaC22H36O3S
Molecular Weight380.59 g/mol
Exact Mass380.24
IUPAC Name3-(benzenesulfonyl)-1-butyl-3-octylcyclobutan-1-ol
SMILESCCCCCCCCC1(S(=O)(=O)c2ccccc2)CC(O)(CCCC)C1
InChIInChI=1S/C22H36O3S/c1-3-5-7-8-9-13-17-22(18-21(23,19-22)16-6-4-2)26(24,25)20-14-11-10-12-15-20/h10-12,14-15,23H,3-9,13,16-19H2,1-2H3
InChIKeyLVPRBJQNADINMD-UHFFFAOYSA-N
XLogP5.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.59
LogP ≤ 55.66
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 3-(benzenesulfonyl)-1-butyl-3-octylcyclobutan-1-ol?
The IUPAC name of 3-(benzenesulfonyl)-1-butyl-3-octylcyclobutan-1-ol (CID 13140604) is 3-(benzenesulfonyl)-1-butyl-3-octylcyclobutan-1-ol.
What is the SMILES notation for 3-(benzenesulfonyl)-1-butyl-3-octylcyclobutan-1-ol?
The canonical SMILES for 3-(benzenesulfonyl)-1-butyl-3-octylcyclobutan-1-ol is CCCCCCCCC1(S(=O)(=O)c2ccccc2)CC(O)(CCCC)C1.
What is the InChIKey of 3-(benzenesulfonyl)-1-butyl-3-octylcyclobutan-1-ol?
The InChIKey is LVPRBJQNADINMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3S/c1-3-5-7-8-9-13-17-22(18-21(23,19-22)16-6-4-2)26(24,25)20-14-11-10-12-15-20/h10-12,14-15,23H,3-9,13,16-19H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-1-butyl-3-octylcyclobutan-1-ol?
3-(benzenesulfonyl)-1-butyl-3-octylcyclobutan-1-ol has a molecular weight of 380.59 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-butyl-3-octylcyclobutan-1-ol is sourced from PubChem (CID 13140604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).