(3-cyanophenyl) 2-cyanobenzenesulfonate

C14H8N2O3S — CID 25496663

IUPAC(3-cyanophenyl) 2-cyanobenzenesulfonate
SMILESN#Cc1cccc(OS(=O)(=O)c2ccccc2C#N)c1
InChIInChI=1S/C14H8N2O3S/c15-9-11-4-3-6-13(8-11)19-20(17,18)14-7-2-1-5-12(14)10-16/h1-8H
InChIKeyGZDAPMNTKARISU-UHFFFAOYSA-N
MW284.30 g/mol
LogP2.20
Rot. Bonds3

About (3-cyanophenyl) 2-cyanobenzenesulfonate

(3-cyanophenyl) 2-cyanobenzenesulfonate (PubChem CID 25496663) has the molecular formula C14H8N2O3S and a molecular weight of 284.30 g/mol. Its IUPAC name is (3-cyanophenyl) 2-cyanobenzenesulfonate.

Molecular Properties

Compound Name(3-cyanophenyl) 2-cyanobenzenesulfonate
PubChem CID25496663
Molecular FormulaC14H8N2O3S
Molecular Weight284.30 g/mol
Exact Mass284.03
IUPAC Name(3-cyanophenyl) 2-cyanobenzenesulfonate
SMILESN#Cc1cccc(OS(=O)(=O)c2ccccc2C#N)c1
InChIInChI=1S/C14H8N2O3S/c15-9-11-4-3-6-13(8-11)19-20(17,18)14-7-2-1-5-12(14)10-16/h1-8H
InChIKeyGZDAPMNTKARISU-UHFFFAOYSA-N
XLogP2.20
TPSA90.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3-cyanophenyl) 3-chlorobenzenesulfonate
CID 51169238
(2-oxochromen-7-yl) 2-cyanobenzenesulfonate
CID 30326153
(3-cyanophenyl) 3,4-difluorobenzenesulfonate
CID 51169234
(3-cyanophenyl) 5-methylthiophene-2-sulfonate
CID 47109822
(3-cyanophenyl) propane-1-sulfonate
CID 174308289
2-(2-cyanophenyl)sulfonylbenzonitrile
CID 18934243
2-[2-(3-cyanophenoxy)ethoxy]benzonitrile
CID 43289478
(3-cyanophenyl) cyanate
CID 134259418
2-cyanobenzenesulfonic acid;3-cyanobenzenesulfonic acid;4-sulfobenzoic acid
CID 87853830
2-cyano-N-(3-methoxyphenyl)-N-methylbenzenesulfonamide
CID 62004336
2-(3-cyanophenoxy)pyridine-3-carbonitrile
CID 24692068
3-(3-ethylsulfonylpropoxy)benzonitrile
CID 64691604

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl) 2-cyanobenzenesulfonate?
The IUPAC name of (3-cyanophenyl) 2-cyanobenzenesulfonate (CID 25496663) is (3-cyanophenyl) 2-cyanobenzenesulfonate.
What is the SMILES notation for (3-cyanophenyl) 2-cyanobenzenesulfonate?
The canonical SMILES for (3-cyanophenyl) 2-cyanobenzenesulfonate is N#Cc1cccc(OS(=O)(=O)c2ccccc2C#N)c1.
What is the InChIKey of (3-cyanophenyl) 2-cyanobenzenesulfonate?
The InChIKey is GZDAPMNTKARISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O3S/c15-9-11-4-3-6-13(8-11)19-20(17,18)14-7-2-1-5-12(14)10-16/h1-8H.
What are the key properties of (3-cyanophenyl) 2-cyanobenzenesulfonate?
(3-cyanophenyl) 2-cyanobenzenesulfonate has a molecular weight of 284.30 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl) 2-cyanobenzenesulfonate is sourced from PubChem (CID 25496663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).