2-hydroxy-5-(3-methylsulfonylphenyl)benzonitrile

C14H11NO3S — CID 53220172

IUPAC2-hydroxy-5-(3-methylsulfonylphenyl)benzonitrile
SMILESCS(=O)(=O)c1cccc(-c2ccc(O)c(C#N)c2)c1
InChIInChI=1S/C14H11NO3S/c1-19(17,18)13-4-2-3-10(8-13)11-5-6-14(16)12(7-11)9-15/h2-8,16H,1H3
InChIKeyWHBDRKOOHYOGOG-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.33
Rot. Bonds2

About 2-hydroxy-5-(3-methylsulfonylphenyl)benzonitrile

2-hydroxy-5-(3-methylsulfonylphenyl)benzonitrile (PubChem CID 53220172) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-hydroxy-5-(3-methylsulfonylphenyl)benzonitrile.

Molecular Properties

Compound Name2-hydroxy-5-(3-methylsulfonylphenyl)benzonitrile
PubChem CID53220172
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name2-hydroxy-5-(3-methylsulfonylphenyl)benzonitrile
SMILESCS(=O)(=O)c1cccc(-c2ccc(O)c(C#N)c2)c1
InChIInChI=1S/C14H11NO3S/c1-19(17,18)13-4-2-3-10(8-13)11-5-6-14(16)12(7-11)9-15/h2-8,16H,1H3
InChIKeyWHBDRKOOHYOGOG-UHFFFAOYSA-N
XLogP2.33
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(3-methylsulfonylphenyl)benzonitrile?
The IUPAC name of 2-hydroxy-5-(3-methylsulfonylphenyl)benzonitrile (CID 53220172) is 2-hydroxy-5-(3-methylsulfonylphenyl)benzonitrile.
What is the SMILES notation for 2-hydroxy-5-(3-methylsulfonylphenyl)benzonitrile?
The canonical SMILES for 2-hydroxy-5-(3-methylsulfonylphenyl)benzonitrile is CS(=O)(=O)c1cccc(-c2ccc(O)c(C#N)c2)c1.
What is the InChIKey of 2-hydroxy-5-(3-methylsulfonylphenyl)benzonitrile?
The InChIKey is WHBDRKOOHYOGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S/c1-19(17,18)13-4-2-3-10(8-13)11-5-6-14(16)12(7-11)9-15/h2-8,16H,1H3.
What are the key properties of 2-hydroxy-5-(3-methylsulfonylphenyl)benzonitrile?
2-hydroxy-5-(3-methylsulfonylphenyl)benzonitrile has a molecular weight of 273.31 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(3-methylsulfonylphenyl)benzonitrile is sourced from PubChem (CID 53220172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).