(2,4-dichlorophenyl) 4-cyanobenzenesulfonate

C13H7Cl2NO3S — CID 2805763

IUPAC(2,4-dichlorophenyl) 4-cyanobenzenesulfonate
SMILESN#Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C13H7Cl2NO3S/c14-10-3-6-13(12(15)7-10)19-20(17,18)11-4-1-9(8-16)2-5-11/h1-7H
InChIKeyQMEDYKVWLKALPS-UHFFFAOYSA-N
MW328.18 g/mol
LogP3.63
Rot. Bonds3

About (2,4-dichlorophenyl) 4-cyanobenzenesulfonate

(2,4-dichlorophenyl) 4-cyanobenzenesulfonate (PubChem CID 2805763) has the molecular formula C13H7Cl2NO3S and a molecular weight of 328.18 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 4-cyanobenzenesulfonate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) 4-cyanobenzenesulfonate
PubChem CID2805763
Molecular FormulaC13H7Cl2NO3S
Molecular Weight328.18 g/mol
Exact Mass326.95
IUPAC Name(2,4-dichlorophenyl) 4-cyanobenzenesulfonate
SMILESN#Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C13H7Cl2NO3S/c14-10-3-6-13(12(15)7-10)19-20(17,18)11-4-1-9(8-16)2-5-11/h1-7H
InChIKeyQMEDYKVWLKALPS-UHFFFAOYSA-N
XLogP3.63
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,4-dichlorophenyl) 4-cyanobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,4-dichlorophenyl) 3-cyanobenzenesulfonate
CID 51169820
(2-chloro-4-cyanophenyl) 4-acetylbenzenesulfonate
CID 26531645
(2-chloro-4-cyanophenyl) 4-acetamidobenzenesulfonate
CID 26531625
(2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate
CID 2193492
(2-chloro-4-cyanophenyl) 5-chlorothiophene-2-sulfonate
CID 26531666
(2-chloro-4-cyanophenyl) 2-nitrobenzenesulfonate
CID 26531629
(2,4-dichlorophenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 55412305
3-chloro-4-(4-cyanophenoxy)benzenesulfonamide
CID 61374077
(2,5-dichlorophenyl) benzenesulfonate
CID 2193430
(4-cyanophenyl) 4-ethynylbenzenesulfonate
CID 154972106
3-chloro-4-(2,5-dichlorophenoxy)benzonitrile
CID 55223268
(2-chloro-4-fluorophenyl) 4-bromobenzenesulfonate
CID 26947930

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) 4-cyanobenzenesulfonate?
The IUPAC name of (2,4-dichlorophenyl) 4-cyanobenzenesulfonate (CID 2805763) is (2,4-dichlorophenyl) 4-cyanobenzenesulfonate.
What is the SMILES notation for (2,4-dichlorophenyl) 4-cyanobenzenesulfonate?
The canonical SMILES for (2,4-dichlorophenyl) 4-cyanobenzenesulfonate is N#Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (2,4-dichlorophenyl) 4-cyanobenzenesulfonate?
The InChIKey is QMEDYKVWLKALPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NO3S/c14-10-3-6-13(12(15)7-10)19-20(17,18)11-4-1-9(8-16)2-5-11/h1-7H.
What are the key properties of (2,4-dichlorophenyl) 4-cyanobenzenesulfonate?
(2,4-dichlorophenyl) 4-cyanobenzenesulfonate has a molecular weight of 328.18 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) 4-cyanobenzenesulfonate is sourced from PubChem (CID 2805763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).