3-methylsulfonylphenol

C7H8O3S — CID 637556

IUPAC3-methylsulfonylphenol
SMILESCS(=O)(=O)c1cccc(O)c1
InChIInChI=1S/C7H8O3S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5,8H,1H3
InChIKeyMRZXZRGNTXHLKA-UHFFFAOYSA-N
MW172.20 g/mol
LogP0.80
Rot. Bonds1

About 3-methylsulfonylphenol

3-methylsulfonylphenol (PubChem CID 637556) has the molecular formula C7H8O3S and a molecular weight of 172.20 g/mol. Its IUPAC name is 3-methylsulfonylphenol.

Molecular Properties

Compound Name3-methylsulfonylphenol
PubChem CID637556
Molecular FormulaC7H8O3S
Molecular Weight172.20 g/mol
Exact Mass172.02
IUPAC Name3-methylsulfonylphenol
SMILESCS(=O)(=O)c1cccc(O)c1
InChIInChI=1S/C7H8O3S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5,8H,1H3
InChIKeyMRZXZRGNTXHLKA-UHFFFAOYSA-N
XLogP0.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylphenol?
The IUPAC name of 3-methylsulfonylphenol (CID 637556) is 3-methylsulfonylphenol.
What is the SMILES notation for 3-methylsulfonylphenol?
The canonical SMILES for 3-methylsulfonylphenol is CS(=O)(=O)c1cccc(O)c1.
What is the InChIKey of 3-methylsulfonylphenol?
The InChIKey is MRZXZRGNTXHLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5,8H,1H3.
What are the key properties of 3-methylsulfonylphenol?
3-methylsulfonylphenol has a molecular weight of 172.20 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylphenol is sourced from PubChem (CID 637556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).