4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile

C16H15NO3S — CID 83519164

IUPAC4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)Cc2ccc(CO)cc2)cc1
InChIInChI=1S/C16H15NO3S/c17-9-13-1-5-15(6-2-13)11-21(19,20)12-16-7-3-14(10-18)4-8-16/h1-8,18H,10-12H2
InChIKeyLAYBNNQUORKJBY-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.17
Rot. Bonds5

About 4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile

4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile (PubChem CID 83519164) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile
PubChem CID83519164
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)Cc2ccc(CO)cc2)cc1
InChIInChI=1S/C16H15NO3S/c17-9-13-1-5-15(6-2-13)11-21(19,20)12-16-7-3-14(10-18)4-8-16/h1-8,18H,10-12H2
InChIKeyLAYBNNQUORKJBY-UHFFFAOYSA-N
XLogP2.17
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 82183213
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4-[(2-amino-2-methylpropyl)sulfonylmethyl]benzonitrile
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methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate
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6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid
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4-(3-phenylpropylsulfonylmethyl)benzonitrile
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4-[[bromo-bis(2-hydroxyethyl)-λ4-sulfanyl]methyl]benzonitrile
CID 139752716
(2S)-2-[(4-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid
CID 29266416
(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate
CID 2637507
sodium;dibromozinc;4-(hydroxymethyl)benzonitrile;methane;azide
CID 159391705
4-(1-sulfanylethylsulfonylmethyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile?
The IUPAC name of 4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile (CID 83519164) is 4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile is N#Cc1ccc(CS(=O)(=O)Cc2ccc(CO)cc2)cc1.
What is the InChIKey of 4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile?
The InChIKey is LAYBNNQUORKJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c17-9-13-1-5-15(6-2-13)11-21(19,20)12-16-7-3-14(10-18)4-8-16/h1-8,18H,10-12H2.
What are the key properties of 4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile?
4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile has a molecular weight of 301.37 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile is sourced from PubChem (CID 83519164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).