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

C20H32O3S — CID 13140603

IUPAC3-(benzenesulfonyl)-1-ethyl-3-octylcyclobutan-1-ol
SMILESCCCCCCCCC1(S(=O)(=O)c2ccccc2)CC(O)(CC)C1
InChIInChI=1S/C20H32O3S/c1-3-5-6-7-8-12-15-20(16-19(21,4-2)17-20)24(22,23)18-13-10-9-11-14-18/h9-11,13-14,21H,3-8,12,15-17H2,1-2H3
InChIKeyOQXKTJSFXNLMBU-UHFFFAOYSA-N
MW352.54 g/mol
LogP4.88
Rot. Bonds10

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

3-(benzenesulfonyl)-1-ethyl-3-octylcyclobutan-1-ol (PubChem CID 13140603) has the molecular formula C20H32O3S and a molecular weight of 352.54 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-ethyl-3-octylcyclobutan-1-ol.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-ethyl-3-octylcyclobutan-1-ol
PubChem CID13140603
Molecular FormulaC20H32O3S
Molecular Weight352.54 g/mol
Exact Mass352.21
IUPAC Name3-(benzenesulfonyl)-1-ethyl-3-octylcyclobutan-1-ol
SMILESCCCCCCCCC1(S(=O)(=O)c2ccccc2)CC(O)(CC)C1
InChIInChI=1S/C20H32O3S/c1-3-5-6-7-8-12-15-20(16-19(21,4-2)17-20)24(22,23)18-13-10-9-11-14-18/h9-11,13-14,21H,3-8,12,15-17H2,1-2H3
InChIKeyOQXKTJSFXNLMBU-UHFFFAOYSA-N
XLogP4.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.54
LogP ≤ 54.88
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-ethyl-3-octylcyclobutan-1-ol?
The IUPAC name of 3-(benzenesulfonyl)-1-ethyl-3-octylcyclobutan-1-ol (CID 13140603) is 3-(benzenesulfonyl)-1-ethyl-3-octylcyclobutan-1-ol.
What is the SMILES notation for 3-(benzenesulfonyl)-1-ethyl-3-octylcyclobutan-1-ol?
The canonical SMILES for 3-(benzenesulfonyl)-1-ethyl-3-octylcyclobutan-1-ol is CCCCCCCCC1(S(=O)(=O)c2ccccc2)CC(O)(CC)C1.
What is the InChIKey of 3-(benzenesulfonyl)-1-ethyl-3-octylcyclobutan-1-ol?
The InChIKey is OQXKTJSFXNLMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3S/c1-3-5-6-7-8-12-15-20(16-19(21,4-2)17-20)24(22,23)18-13-10-9-11-14-18/h9-11,13-14,21H,3-8,12,15-17H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-1-ethyl-3-octylcyclobutan-1-ol?
3-(benzenesulfonyl)-1-ethyl-3-octylcyclobutan-1-ol has a molecular weight of 352.54 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-ethyl-3-octylcyclobutan-1-ol is sourced from PubChem (CID 13140603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).