4-propylsulfonylphenol

C9H12O3S — CID 23145101

IUPAC4-propylsulfonylphenol
SMILESCCCS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C9H12O3S/c1-2-7-13(11,12)9-5-3-8(10)4-6-9/h3-6,10H,2,7H2,1H3
InChIKeyHOGLGHYDRFLALS-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.58
Rot. Bonds3

About 4-propylsulfonylphenol

4-propylsulfonylphenol (PubChem CID 23145101) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is 4-propylsulfonylphenol.

Molecular Properties

Compound Name4-propylsulfonylphenol
PubChem CID23145101
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name4-propylsulfonylphenol
SMILESCCCS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C9H12O3S/c1-2-7-13(11,12)9-5-3-8(10)4-6-9/h3-6,10H,2,7H2,1H3
InChIKeyHOGLGHYDRFLALS-UHFFFAOYSA-N
XLogP1.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-propylsulfonylphenol?
The IUPAC name of 4-propylsulfonylphenol (CID 23145101) is 4-propylsulfonylphenol.
What is the SMILES notation for 4-propylsulfonylphenol?
The canonical SMILES for 4-propylsulfonylphenol is CCCS(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of 4-propylsulfonylphenol?
The InChIKey is HOGLGHYDRFLALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-2-7-13(11,12)9-5-3-8(10)4-6-9/h3-6,10H,2,7H2,1H3.
What are the key properties of 4-propylsulfonylphenol?
4-propylsulfonylphenol has a molecular weight of 200.26 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylsulfonylphenol is sourced from PubChem (CID 23145101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).