5-[3-(benzenesulfonylmethyl)oxetan-3-yl]-2-methylphenol

C17H18O4S — CID 71238997

IUPAC5-[3-(benzenesulfonylmethyl)oxetan-3-yl]-2-methylphenol
SMILESCc1ccc(C2(CS(=O)(=O)c3ccccc3)COC2)cc1O
InChIInChI=1S/C17H18O4S/c1-13-7-8-14(9-16(13)18)17(10-21-11-17)12-22(19,20)15-5-3-2-4-6-15/h2-9,18H,10-12H2,1H3
InChIKeyDVINLUHRAGFXNA-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.44
Rot. Bonds4

About 5-[3-(benzenesulfonylmethyl)oxetan-3-yl]-2-methylphenol

5-[3-(benzenesulfonylmethyl)oxetan-3-yl]-2-methylphenol (PubChem CID 71238997) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is 5-[3-(benzenesulfonylmethyl)oxetan-3-yl]-2-methylphenol.

Molecular Properties

Compound Name5-[3-(benzenesulfonylmethyl)oxetan-3-yl]-2-methylphenol
PubChem CID71238997
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name5-[3-(benzenesulfonylmethyl)oxetan-3-yl]-2-methylphenol
SMILESCc1ccc(C2(CS(=O)(=O)c3ccccc3)COC2)cc1O
InChIInChI=1S/C17H18O4S/c1-13-7-8-14(9-16(13)18)17(10-21-11-17)12-22(19,20)15-5-3-2-4-6-15/h2-9,18H,10-12H2,1H3
InChIKeyDVINLUHRAGFXNA-UHFFFAOYSA-N
XLogP2.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[3-(benzenesulfonylmethyl)oxetan-3-yl]-2-methylphenol 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 5-[3-(benzenesulfonylmethyl)oxetan-3-yl]-2-methylphenol?
The IUPAC name of 5-[3-(benzenesulfonylmethyl)oxetan-3-yl]-2-methylphenol (CID 71238997) is 5-[3-(benzenesulfonylmethyl)oxetan-3-yl]-2-methylphenol.
What is the SMILES notation for 5-[3-(benzenesulfonylmethyl)oxetan-3-yl]-2-methylphenol?
The canonical SMILES for 5-[3-(benzenesulfonylmethyl)oxetan-3-yl]-2-methylphenol is Cc1ccc(C2(CS(=O)(=O)c3ccccc3)COC2)cc1O.
What is the InChIKey of 5-[3-(benzenesulfonylmethyl)oxetan-3-yl]-2-methylphenol?
The InChIKey is DVINLUHRAGFXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-13-7-8-14(9-16(13)18)17(10-21-11-17)12-22(19,20)15-5-3-2-4-6-15/h2-9,18H,10-12H2,1H3.
What are the key properties of 5-[3-(benzenesulfonylmethyl)oxetan-3-yl]-2-methylphenol?
5-[3-(benzenesulfonylmethyl)oxetan-3-yl]-2-methylphenol has a molecular weight of 318.39 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(benzenesulfonylmethyl)oxetan-3-yl]-2-methylphenol is sourced from PubChem (CID 71238997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).