3-[3-(hydroxymethyl)phenyl]sulfonylbenzonitrile

C14H11NO3S — CID 68571468

IUPAC3-[3-(hydroxymethyl)phenyl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)c2cccc(CO)c2)c1
InChIInChI=1S/C14H11NO3S/c15-9-11-3-1-5-13(7-11)19(17,18)14-6-2-4-12(8-14)10-16/h1-8,16H,10H2
InChIKeySCFWLRNLFSRDGO-UHFFFAOYSA-N
MW273.31 g/mol
LogP1.88
Rot. Bonds3

About 3-[3-(hydroxymethyl)phenyl]sulfonylbenzonitrile

3-[3-(hydroxymethyl)phenyl]sulfonylbenzonitrile (PubChem CID 68571468) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)phenyl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)phenyl]sulfonylbenzonitrile
PubChem CID68571468
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name3-[3-(hydroxymethyl)phenyl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)c2cccc(CO)c2)c1
InChIInChI=1S/C14H11NO3S/c15-9-11-3-1-5-13(7-11)19(17,18)14-6-2-4-12(8-14)10-16/h1-8,16H,10H2
InChIKeySCFWLRNLFSRDGO-UHFFFAOYSA-N
XLogP1.88
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107232055
3-[3-(hydroxymethyl)phenyl]sulfonylbenzoic acid
CID 154157904
3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502071
3-(hydroxymethyl)benzenesulfonamide
CID 23133799
N-benzyl-3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 3252921
4-cyano-N-[[3-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 63311549
3-cyano-N-(4-hydroxybutyl)benzenesulfonamide
CID 106842266
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
3-[[3-(hydroxymethyl)phenyl]methylamino]benzonitrile
CID 107232132
3-(2-hydroxyethyl)benzonitrile
CID 14926727
2-[(3-cyanophenyl)sulfonylamino]acetic acid
CID 3796207
N-[(3-cyanophenyl)methyl]-3-hydroxybenzenesulfonamide
CID 81258729

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)phenyl]sulfonylbenzonitrile?
The IUPAC name of 3-[3-(hydroxymethyl)phenyl]sulfonylbenzonitrile (CID 68571468) is 3-[3-(hydroxymethyl)phenyl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[3-(hydroxymethyl)phenyl]sulfonylbenzonitrile?
The canonical SMILES for 3-[3-(hydroxymethyl)phenyl]sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)c2cccc(CO)c2)c1.
What is the InChIKey of 3-[3-(hydroxymethyl)phenyl]sulfonylbenzonitrile?
The InChIKey is SCFWLRNLFSRDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S/c15-9-11-3-1-5-13(7-11)19(17,18)14-6-2-4-12(8-14)10-16/h1-8,16H,10H2.
What are the key properties of 3-[3-(hydroxymethyl)phenyl]sulfonylbenzonitrile?
3-[3-(hydroxymethyl)phenyl]sulfonylbenzonitrile has a molecular weight of 273.31 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)phenyl]sulfonylbenzonitrile is sourced from PubChem (CID 68571468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).