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

C16H15NO4S — CID 3251179

IUPAC2-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO4S/c17-10-13-6-4-5-9-16(13)21-11-14(18)12-22(19,20)15-7-2-1-3-8-15/h1-9,14,18H,11-12H2
InChIKeyGBEJSYUFDQLUED-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.77
Rot. Bonds6

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

2-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile (PubChem CID 3251179) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile
PubChem CID3251179
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name2-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H15NO4S/c17-10-13-6-4-5-9-16(13)21-11-14(18)12-22(19,20)15-7-2-1-3-8-15/h1-9,14,18H,11-12H2
InChIKeyGBEJSYUFDQLUED-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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Related Compounds

4-[3-(Benzenesulfonyl)-2-hydroxypropoxy]benzonitrile
CID 3762724
4-{3-[(4-Fluorophenyl)sulfonyl]-2-hydroxypropoxy}benzenecarbonitrile
CID 3288972
2-(2-Hydroxy-3-((4-methylphenyl)sulfonyl)propoxy)benzonitrile
CID 4315612
2-[4-Cyano-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid
CID 56595442
3-[2-(Benzyloxy)phenyl]-2-[(4-methylphenyl)sulfonyl]acrylonitrile
CID 2304323
4-{2-Hydroxy-3-[(4-methylphenyl)sulfonyl]propoxy}benzenecarbonitrile
CID 5176824
4-{2-Hydroxy-3-[(2-methoxyphenyl)sulfonyl]propoxy}benzenecarbonitrile
CID 3778031
ethyl 2-[2-[(Z)-2-(benzenesulfonyl)-2-cyanoethenyl]phenoxy]acetate
CID 5715802
(2E)-3-(2H-chromen-3-yl)-2-[(4-methylphenyl)sulfonyl]prop-2-enenitrile
CID 725717
(E)-3-(2-methoxyphenyl)-2-tosylacrylonitrile
CID 1686078
(Z)-3-(2H-chromen-3-yl)-2-(phenylsulfonyl)acrylonitrile
CID 2142574
(2E)-3-{2-[(3-fluorobenzyl)oxy]phenyl}-2-(phenylsulfonyl)prop-2-enenitrile
CID 2208875

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 2-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile (CID 3251179) is 2-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 2-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile is N#Cc1ccccc1OCC(O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile?
The InChIKey is GBEJSYUFDQLUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c17-10-13-6-4-5-9-16(13)21-11-14(18)12-22(19,20)15-7-2-1-3-8-15/h1-9,14,18H,11-12H2.
What are the key properties of 2-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile?
2-[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 2-[3-(benzenesulfonyl)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 3251179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).