2-[(4-methylsulfonylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

C21H23NO7S — CID 24862899

IUPAC2-[(4-methylsulfonylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C#N)cc1
InChIInChI=1S/C21H23NO7S/c1-30(27,28)16-6-2-12(3-7-16)8-15-9-13(4-5-14(15)10-22)21-20(26)19(25)18(24)17(11-23)29-21/h2-7,9,17-21,23-26H,8,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyHGLXLICDHXFWCM-ADAARDCZSA-N
MW433.48 g/mol
LogP0.07
Rot. Bonds5

About 2-[(4-methylsulfonylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

2-[(4-methylsulfonylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (PubChem CID 24862899) has the molecular formula C21H23NO7S and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-[(4-methylsulfonylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4-methylsulfonylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
PubChem CID24862899
Molecular FormulaC21H23NO7S
Molecular Weight433.48 g/mol
Exact Mass433.12
IUPAC Name2-[(4-methylsulfonylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C#N)cc1
InChIInChI=1S/C21H23NO7S/c1-30(27,28)16-6-2-12(3-7-16)8-15-9-13(4-5-14(15)10-22)21-20(26)19(25)18(24)17(11-23)29-21/h2-7,9,17-21,23-26H,8,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyHGLXLICDHXFWCM-ADAARDCZSA-N
XLogP0.07
TPSA148.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfonylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The IUPAC name of 2-[(4-methylsulfonylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (CID 24862899) is 2-[(4-methylsulfonylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.
What is the SMILES notation for 2-[(4-methylsulfonylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The canonical SMILES for 2-[(4-methylsulfonylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is CS(=O)(=O)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C#N)cc1.
What is the InChIKey of 2-[(4-methylsulfonylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The InChIKey is HGLXLICDHXFWCM-ADAARDCZSA-N. The full InChI is InChI=1S/C21H23NO7S/c1-30(27,28)16-6-2-12(3-7-16)8-15-9-13(4-5-14(15)10-22)21-20(26)19(25)18(24)17(11-23)29-21/h2-7,9,17-21,23-26H,8,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of 2-[(4-methylsulfonylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
2-[(4-methylsulfonylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile has a molecular weight of 433.48 g/mol, XLogP of 0.07, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfonylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is sourced from PubChem (CID 24862899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).