4-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile

C16H15NO4S — CID 3762724

IUPAC4-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15NO4S/c17-10-13-6-8-15(9-7-13)21-11-14(18)12-22(19,20)16-4-2-1-3-5-16/h1-9,14,18H,11-12H2
InChIKeyAYSBJDMUEFRQJN-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.77
Rot. Bonds6

About 4-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile

4-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile (PubChem CID 3762724) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile
PubChem CID3762724
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name4-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15NO4S/c17-10-13-6-8-15(9-7-13)21-11-14(18)12-22(19,20)16-4-2-1-3-5-16/h1-9,14,18H,11-12H2
InChIKeyAYSBJDMUEFRQJN-UHFFFAOYSA-N
XLogP1.77
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile (CID 3762724) is 4-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile is N#Cc1ccc(OCC(O)CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile?
The InChIKey is AYSBJDMUEFRQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c17-10-13-6-8-15(9-7-13)21-11-14(18)12-22(19,20)16-4-2-1-3-5-16/h1-9,14,18H,11-12H2.
What are the key properties of 4-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile?
4-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile has a molecular weight of 317.37 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 3762724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).