4-(benzenesulfonyl)-3-methylphenol

C13H12O3S — CID 13404876

IUPAC4-(benzenesulfonyl)-3-methylphenol
SMILESCc1cc(O)ccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H12O3S/c1-10-9-11(14)7-8-13(10)17(15,16)12-5-3-2-4-6-12/h2-9,14H,1H3
InChIKeyCWBUHZTVUOYIRQ-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.53
Rot. Bonds2

About 4-(benzenesulfonyl)-3-methylphenol

4-(benzenesulfonyl)-3-methylphenol (PubChem CID 13404876) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-3-methylphenol.

Molecular Properties

Compound Name4-(benzenesulfonyl)-3-methylphenol
PubChem CID13404876
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Name4-(benzenesulfonyl)-3-methylphenol
SMILESCc1cc(O)ccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H12O3S/c1-10-9-11(14)7-8-13(10)17(15,16)12-5-3-2-4-6-12/h2-9,14H,1H3
InChIKeyCWBUHZTVUOYIRQ-UHFFFAOYSA-N
XLogP2.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-3-methylphenol?
The IUPAC name of 4-(benzenesulfonyl)-3-methylphenol (CID 13404876) is 4-(benzenesulfonyl)-3-methylphenol.
What is the SMILES notation for 4-(benzenesulfonyl)-3-methylphenol?
The canonical SMILES for 4-(benzenesulfonyl)-3-methylphenol is Cc1cc(O)ccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-3-methylphenol?
The InChIKey is CWBUHZTVUOYIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S/c1-10-9-11(14)7-8-13(10)17(15,16)12-5-3-2-4-6-12/h2-9,14H,1H3.
What are the key properties of 4-(benzenesulfonyl)-3-methylphenol?
4-(benzenesulfonyl)-3-methylphenol has a molecular weight of 248.30 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-3-methylphenol is sourced from PubChem (CID 13404876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).