4-(naphthalen-1-ylmethylsulfonyl)benzonitrile

C18H13NO2S — CID 121371227

IUPAC4-(naphthalen-1-ylmethylsulfonyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)Cc2cccc3ccccc23)cc1
InChIInChI=1S/C18H13NO2S/c19-12-14-8-10-17(11-9-14)22(20,21)13-16-6-3-5-15-4-1-2-7-18(15)16/h1-11H,13H2
InChIKeyGSKWIPOSZIXXSX-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.69
Rot. Bonds3

About 4-(naphthalen-1-ylmethylsulfonyl)benzonitrile

4-(naphthalen-1-ylmethylsulfonyl)benzonitrile (PubChem CID 121371227) has the molecular formula C18H13NO2S and a molecular weight of 307.37 g/mol. Its IUPAC name is 4-(naphthalen-1-ylmethylsulfonyl)benzonitrile.

Molecular Properties

Compound Name4-(naphthalen-1-ylmethylsulfonyl)benzonitrile
PubChem CID121371227
Molecular FormulaC18H13NO2S
Molecular Weight307.37 g/mol
Exact Mass307.07
IUPAC Name4-(naphthalen-1-ylmethylsulfonyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)Cc2cccc3ccccc23)cc1
InChIInChI=1S/C18H13NO2S/c19-12-14-8-10-17(11-9-14)22(20,21)13-16-6-3-5-15-4-1-2-7-18(15)16/h1-11H,13H2
InChIKeyGSKWIPOSZIXXSX-UHFFFAOYSA-N
XLogP3.69
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(naphthalen-1-ylmethylsulfonyl)benzonitrile?
The IUPAC name of 4-(naphthalen-1-ylmethylsulfonyl)benzonitrile (CID 121371227) is 4-(naphthalen-1-ylmethylsulfonyl)benzonitrile.
What is the SMILES notation for 4-(naphthalen-1-ylmethylsulfonyl)benzonitrile?
The canonical SMILES for 4-(naphthalen-1-ylmethylsulfonyl)benzonitrile is N#Cc1ccc(S(=O)(=O)Cc2cccc3ccccc23)cc1.
What is the InChIKey of 4-(naphthalen-1-ylmethylsulfonyl)benzonitrile?
The InChIKey is GSKWIPOSZIXXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO2S/c19-12-14-8-10-17(11-9-14)22(20,21)13-16-6-3-5-15-4-1-2-7-18(15)16/h1-11H,13H2.
What are the key properties of 4-(naphthalen-1-ylmethylsulfonyl)benzonitrile?
4-(naphthalen-1-ylmethylsulfonyl)benzonitrile has a molecular weight of 307.37 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(naphthalen-1-ylmethylsulfonyl)benzonitrile is sourced from PubChem (CID 121371227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).