4-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile

C17H17NO4S — CID 5176824

IUPAC4-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile
SMILESCc1ccc(S(=O)(=O)CC(O)COc2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H17NO4S/c1-13-2-8-17(9-3-13)23(20,21)12-15(19)11-22-16-6-4-14(10-18)5-7-16/h2-9,15,19H,11-12H2,1H3
InChIKeyTWZLAZDMSDVYLJ-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.08
Rot. Bonds6

About 4-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile

4-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile (PubChem CID 5176824) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile
PubChem CID5176824
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name4-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile
SMILESCc1ccc(S(=O)(=O)CC(O)COc2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H17NO4S/c1-13-2-8-17(9-3-13)23(20,21)12-15(19)11-22-16-6-4-14(10-18)5-7-16/h2-9,15,19H,11-12H2,1H3
InChIKeyTWZLAZDMSDVYLJ-UHFFFAOYSA-N
XLogP2.08
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile (CID 5176824) is 4-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile is Cc1ccc(S(=O)(=O)CC(O)COc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile?
The InChIKey is TWZLAZDMSDVYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-13-2-8-17(9-3-13)23(20,21)12-15(19)11-22-16-6-4-14(10-18)5-7-16/h2-9,15,19H,11-12H2,1H3.
What are the key properties of 4-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile?
4-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile has a molecular weight of 331.39 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(4-methylphenyl)sulfonylpropoxy]benzonitrile is sourced from PubChem (CID 5176824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).