4-benzylsulfonylbutan-1-ol

C11H16O3S — CID 68839757

IUPAC4-benzylsulfonylbutan-1-ol
SMILESO=S(=O)(CCCCO)Cc1ccccc1
InChIInChI=1S/C11H16O3S/c12-8-4-5-9-15(13,14)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
InChIKeyJAXKPFPPDVYTQN-UHFFFAOYSA-N
MW228.31 g/mol
LogP1.37
Rot. Bonds6

About 4-benzylsulfonylbutan-1-ol

4-benzylsulfonylbutan-1-ol (PubChem CID 68839757) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 4-benzylsulfonylbutan-1-ol.

Molecular Properties

Compound Name4-benzylsulfonylbutan-1-ol
PubChem CID68839757
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name4-benzylsulfonylbutan-1-ol
SMILESO=S(=O)(CCCCO)Cc1ccccc1
InChIInChI=1S/C11H16O3S/c12-8-4-5-9-15(13,14)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
InChIKeyJAXKPFPPDVYTQN-UHFFFAOYSA-N
XLogP1.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-benzylsulfonylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonylbutan-1-ol?
The IUPAC name of 4-benzylsulfonylbutan-1-ol (CID 68839757) is 4-benzylsulfonylbutan-1-ol.
What is the SMILES notation for 4-benzylsulfonylbutan-1-ol?
The canonical SMILES for 4-benzylsulfonylbutan-1-ol is O=S(=O)(CCCCO)Cc1ccccc1.
What is the InChIKey of 4-benzylsulfonylbutan-1-ol?
The InChIKey is JAXKPFPPDVYTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c12-8-4-5-9-15(13,14)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2.
What are the key properties of 4-benzylsulfonylbutan-1-ol?
4-benzylsulfonylbutan-1-ol has a molecular weight of 228.31 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonylbutan-1-ol is sourced from PubChem (CID 68839757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).