5-(3-methylsulfonylphenyl)-2-phenylmethoxybenzonitrile

C21H17NO3S — CID 175686471

IUPAC5-(3-methylsulfonylphenyl)-2-phenylmethoxybenzonitrile
SMILESCS(=O)(=O)c1cccc(-c2ccc(OCc3ccccc3)c(C#N)c2)c1
InChIInChI=1S/C21H17NO3S/c1-26(23,24)20-9-5-8-17(13-20)18-10-11-21(19(12-18)14-22)25-15-16-6-3-2-4-7-16/h2-13H,15H2,1H3
InChIKeyBYNDCTVSMPZLDA-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.21
Rot. Bonds5

About 5-(3-methylsulfonylphenyl)-2-phenylmethoxybenzonitrile

5-(3-methylsulfonylphenyl)-2-phenylmethoxybenzonitrile (PubChem CID 175686471) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 5-(3-methylsulfonylphenyl)-2-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name5-(3-methylsulfonylphenyl)-2-phenylmethoxybenzonitrile
PubChem CID175686471
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Name5-(3-methylsulfonylphenyl)-2-phenylmethoxybenzonitrile
SMILESCS(=O)(=O)c1cccc(-c2ccc(OCc3ccccc3)c(C#N)c2)c1
InChIInChI=1S/C21H17NO3S/c1-26(23,24)20-9-5-8-17(13-20)18-10-11-21(19(12-18)14-22)25-15-16-6-3-2-4-7-16/h2-13H,15H2,1H3
InChIKeyBYNDCTVSMPZLDA-UHFFFAOYSA-N
XLogP4.21
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylsulfonylphenyl)-2-phenylmethoxybenzonitrile?
The IUPAC name of 5-(3-methylsulfonylphenyl)-2-phenylmethoxybenzonitrile (CID 175686471) is 5-(3-methylsulfonylphenyl)-2-phenylmethoxybenzonitrile.
What is the SMILES notation for 5-(3-methylsulfonylphenyl)-2-phenylmethoxybenzonitrile?
The canonical SMILES for 5-(3-methylsulfonylphenyl)-2-phenylmethoxybenzonitrile is CS(=O)(=O)c1cccc(-c2ccc(OCc3ccccc3)c(C#N)c2)c1.
What is the InChIKey of 5-(3-methylsulfonylphenyl)-2-phenylmethoxybenzonitrile?
The InChIKey is BYNDCTVSMPZLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S/c1-26(23,24)20-9-5-8-17(13-20)18-10-11-21(19(12-18)14-22)25-15-16-6-3-2-4-7-16/h2-13H,15H2,1H3.
What are the key properties of 5-(3-methylsulfonylphenyl)-2-phenylmethoxybenzonitrile?
5-(3-methylsulfonylphenyl)-2-phenylmethoxybenzonitrile has a molecular weight of 363.44 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylsulfonylphenyl)-2-phenylmethoxybenzonitrile is sourced from PubChem (CID 175686471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).