4-tert-butylsulfonyl-3-methylphenol

C11H16O3S — CID 13287808

IUPAC4-tert-butylsulfonyl-3-methylphenol
SMILESCc1cc(O)ccc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H16O3S/c1-8-7-9(12)5-6-10(8)15(13,14)11(2,3)4/h5-7,12H,1-4H3
InChIKeyAGSVEINSPIMIBU-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.27
Rot. Bonds1

About 4-tert-butylsulfonyl-3-methylphenol

4-tert-butylsulfonyl-3-methylphenol (PubChem CID 13287808) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 4-tert-butylsulfonyl-3-methylphenol.

Molecular Properties

Compound Name4-tert-butylsulfonyl-3-methylphenol
PubChem CID13287808
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name4-tert-butylsulfonyl-3-methylphenol
SMILESCc1cc(O)ccc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H16O3S/c1-8-7-9(12)5-6-10(8)15(13,14)11(2,3)4/h5-7,12H,1-4H3
InChIKeyAGSVEINSPIMIBU-UHFFFAOYSA-N
XLogP2.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfonyl-3-methylphenol?
The IUPAC name of 4-tert-butylsulfonyl-3-methylphenol (CID 13287808) is 4-tert-butylsulfonyl-3-methylphenol.
What is the SMILES notation for 4-tert-butylsulfonyl-3-methylphenol?
The canonical SMILES for 4-tert-butylsulfonyl-3-methylphenol is Cc1cc(O)ccc1S(=O)(=O)C(C)(C)C.
What is the InChIKey of 4-tert-butylsulfonyl-3-methylphenol?
The InChIKey is AGSVEINSPIMIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-8-7-9(12)5-6-10(8)15(13,14)11(2,3)4/h5-7,12H,1-4H3.
What are the key properties of 4-tert-butylsulfonyl-3-methylphenol?
4-tert-butylsulfonyl-3-methylphenol has a molecular weight of 228.31 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfonyl-3-methylphenol is sourced from PubChem (CID 13287808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).