2-propan-2-ylsulfonylphenol

C9H12O3S — CID 587650

IUPAC2-propan-2-ylsulfonylphenol
SMILESCC(C)S(=O)(=O)c1ccccc1O
InChIInChI=1S/C9H12O3S/c1-7(2)13(11,12)9-6-4-3-5-8(9)10/h3-7,10H,1-2H3
InChIKeyIWURHIKBBLCEAP-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.57
Rot. Bonds2

About 2-propan-2-ylsulfonylphenol

2-propan-2-ylsulfonylphenol (PubChem CID 587650) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is 2-propan-2-ylsulfonylphenol.

Molecular Properties

Compound Name2-propan-2-ylsulfonylphenol
PubChem CID587650
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name2-propan-2-ylsulfonylphenol
SMILESCC(C)S(=O)(=O)c1ccccc1O
InChIInChI=1S/C9H12O3S/c1-7(2)13(11,12)9-6-4-3-5-8(9)10/h3-7,10H,1-2H3
InChIKeyIWURHIKBBLCEAP-UHFFFAOYSA-N
XLogP1.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfonylphenol?
The IUPAC name of 2-propan-2-ylsulfonylphenol (CID 587650) is 2-propan-2-ylsulfonylphenol.
What is the SMILES notation for 2-propan-2-ylsulfonylphenol?
The canonical SMILES for 2-propan-2-ylsulfonylphenol is CC(C)S(=O)(=O)c1ccccc1O.
What is the InChIKey of 2-propan-2-ylsulfonylphenol?
The InChIKey is IWURHIKBBLCEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-7(2)13(11,12)9-6-4-3-5-8(9)10/h3-7,10H,1-2H3.
What are the key properties of 2-propan-2-ylsulfonylphenol?
2-propan-2-ylsulfonylphenol has a molecular weight of 200.26 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfonylphenol is sourced from PubChem (CID 587650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).