(4-cyanophenyl) phenyl sulfite

C13H9NO3S — CID 71336896

IUPAC(4-cyanophenyl) phenyl sulfite
SMILESN#Cc1ccc(OS(=O)Oc2ccccc2)cc1
InChIInChI=1S/C13H9NO3S/c14-10-11-6-8-13(9-7-11)17-18(15)16-12-4-2-1-3-5-12/h1-9H
InChIKeyTVNISQVRODKGOR-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.59
Rot. Bonds4

About (4-cyanophenyl) phenyl sulfite

(4-cyanophenyl) phenyl sulfite (PubChem CID 71336896) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is (4-cyanophenyl) phenyl sulfite.

Molecular Properties

Compound Name(4-cyanophenyl) phenyl sulfite
PubChem CID71336896
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name(4-cyanophenyl) phenyl sulfite
SMILESN#Cc1ccc(OS(=O)Oc2ccccc2)cc1
InChIInChI=1S/C13H9NO3S/c14-10-11-6-8-13(9-7-11)17-18(15)16-12-4-2-1-3-5-12/h1-9H
InChIKeyTVNISQVRODKGOR-UHFFFAOYSA-N
XLogP2.59
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) phenyl sulfite?
The IUPAC name of (4-cyanophenyl) phenyl sulfite (CID 71336896) is (4-cyanophenyl) phenyl sulfite.
What is the SMILES notation for (4-cyanophenyl) phenyl sulfite?
The canonical SMILES for (4-cyanophenyl) phenyl sulfite is N#Cc1ccc(OS(=O)Oc2ccccc2)cc1.
What is the InChIKey of (4-cyanophenyl) phenyl sulfite?
The InChIKey is TVNISQVRODKGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S/c14-10-11-6-8-13(9-7-11)17-18(15)16-12-4-2-1-3-5-12/h1-9H.
What are the key properties of (4-cyanophenyl) phenyl sulfite?
(4-cyanophenyl) phenyl sulfite has a molecular weight of 259.29 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) phenyl sulfite is sourced from PubChem (CID 71336896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).