3-(benzenesulfonyl)-7-hydroxy-1-phenylmethoxyheptan-4-one

C20H24O5S — CID 10883334

IUPAC3-(benzenesulfonyl)-7-hydroxy-1-phenylmethoxyheptan-4-one
SMILESO=C(CCCO)C(CCOCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24O5S/c21-14-7-12-19(22)20(26(23,24)18-10-5-2-6-11-18)13-15-25-16-17-8-3-1-4-9-17/h1-6,8-11,20-21H,7,12-16H2
InChIKeyQXJCQZKJBMYIJJ-UHFFFAOYSA-N
MW376.47 g/mol
LogP2.78
Rot. Bonds11

About 3-(benzenesulfonyl)-7-hydroxy-1-phenylmethoxyheptan-4-one

3-(benzenesulfonyl)-7-hydroxy-1-phenylmethoxyheptan-4-one (PubChem CID 10883334) has the molecular formula C20H24O5S and a molecular weight of 376.47 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-7-hydroxy-1-phenylmethoxyheptan-4-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-7-hydroxy-1-phenylmethoxyheptan-4-one
PubChem CID10883334
Molecular FormulaC20H24O5S
Molecular Weight376.47 g/mol
Exact Mass376.13
IUPAC Name3-(benzenesulfonyl)-7-hydroxy-1-phenylmethoxyheptan-4-one
SMILESO=C(CCCO)C(CCOCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24O5S/c21-14-7-12-19(22)20(26(23,24)18-10-5-2-6-11-18)13-15-25-16-17-8-3-1-4-9-17/h1-6,8-11,20-21H,7,12-16H2
InChIKeyQXJCQZKJBMYIJJ-UHFFFAOYSA-N
XLogP2.78
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(benzenesulfonyl)-7-hydroxy-1-phenylmethoxyheptan-4-one 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 3-(benzenesulfonyl)-7-hydroxy-1-phenylmethoxyheptan-4-one?
The IUPAC name of 3-(benzenesulfonyl)-7-hydroxy-1-phenylmethoxyheptan-4-one (CID 10883334) is 3-(benzenesulfonyl)-7-hydroxy-1-phenylmethoxyheptan-4-one.
What is the SMILES notation for 3-(benzenesulfonyl)-7-hydroxy-1-phenylmethoxyheptan-4-one?
The canonical SMILES for 3-(benzenesulfonyl)-7-hydroxy-1-phenylmethoxyheptan-4-one is O=C(CCCO)C(CCOCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-7-hydroxy-1-phenylmethoxyheptan-4-one?
The InChIKey is QXJCQZKJBMYIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5S/c21-14-7-12-19(22)20(26(23,24)18-10-5-2-6-11-18)13-15-25-16-17-8-3-1-4-9-17/h1-6,8-11,20-21H,7,12-16H2.
What are the key properties of 3-(benzenesulfonyl)-7-hydroxy-1-phenylmethoxyheptan-4-one?
3-(benzenesulfonyl)-7-hydroxy-1-phenylmethoxyheptan-4-one has a molecular weight of 376.47 g/mol, XLogP of 2.78, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-7-hydroxy-1-phenylmethoxyheptan-4-one is sourced from PubChem (CID 10883334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).