(4-cyanophenyl) 2,4,5-trichlorobenzenesulfonate

C13H6Cl3NO3S — CID 2725580

IUPAC(4-cyanophenyl) 2,4,5-trichlorobenzenesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C13H6Cl3NO3S/c14-10-5-12(16)13(6-11(10)15)21(18,19)20-9-3-1-8(7-17)2-4-9/h1-6H
InChIKeyAIRCMWWBMDSKHA-UHFFFAOYSA-N
MW362.62 g/mol
LogP4.29
Rot. Bonds3

About (4-cyanophenyl) 2,4,5-trichlorobenzenesulfonate

(4-cyanophenyl) 2,4,5-trichlorobenzenesulfonate (PubChem CID 2725580) has the molecular formula C13H6Cl3NO3S and a molecular weight of 362.62 g/mol. Its IUPAC name is (4-cyanophenyl) 2,4,5-trichlorobenzenesulfonate.

Molecular Properties

Compound Name(4-cyanophenyl) 2,4,5-trichlorobenzenesulfonate
PubChem CID2725580
Molecular FormulaC13H6Cl3NO3S
Molecular Weight362.62 g/mol
Exact Mass360.91
IUPAC Name(4-cyanophenyl) 2,4,5-trichlorobenzenesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C13H6Cl3NO3S/c14-10-5-12(16)13(6-11(10)15)21(18,19)20-9-3-1-8(7-17)2-4-9/h1-6H
InChIKeyAIRCMWWBMDSKHA-UHFFFAOYSA-N
XLogP4.29
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.62
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-cyanophenyl) 2,5-dimethoxybenzenesulfonate
CID 2804187
(4-cyanophenyl) (3,4-dichlorophenyl)methanesulfonate
CID 56514564
[3-(2,2-dicyanoethenyl)phenyl] 2,4,5-trichlorobenzenesulfonate
CID 22899706
(4-cyanophenyl) 4-ethynylbenzenesulfonate
CID 154972106
(4-cyanophenyl) 2,3-dimethyl-5-nitrobenzenesulfonate
CID 46633507
[4-(2,2-dicyanoethenyl)phenyl] 4,5-dichloro-2-methylbenzenesulfonate
CID 88588582
(4-cyanophenyl) 2-(trifluoromethoxy)benzenesulfonate
CID 31065005
4-cyano-N-(2,4,5-trichlorophenyl)benzenesulfonamide
CID 26979603
(2,4-dichlorophenyl) 4-cyanobenzenesulfonate
CID 2805763
(4-cyanophenyl) (2-bromo-4-chlorophenyl)methanesulfonate
CID 75396168
2-(4-cyanophenoxy)-N'-(2,5-dichlorophenyl)sulfonylacetohydrazide
CID 8614315
3-chloro-4-(4-cyanophenoxy)benzenesulfonamide
CID 61374077

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2,4,5-trichlorobenzenesulfonate?
The IUPAC name of (4-cyanophenyl) 2,4,5-trichlorobenzenesulfonate (CID 2725580) is (4-cyanophenyl) 2,4,5-trichlorobenzenesulfonate.
What is the SMILES notation for (4-cyanophenyl) 2,4,5-trichlorobenzenesulfonate?
The canonical SMILES for (4-cyanophenyl) 2,4,5-trichlorobenzenesulfonate is N#Cc1ccc(OS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1.
What is the InChIKey of (4-cyanophenyl) 2,4,5-trichlorobenzenesulfonate?
The InChIKey is AIRCMWWBMDSKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3NO3S/c14-10-5-12(16)13(6-11(10)15)21(18,19)20-9-3-1-8(7-17)2-4-9/h1-6H.
What are the key properties of (4-cyanophenyl) 2,4,5-trichlorobenzenesulfonate?
(4-cyanophenyl) 2,4,5-trichlorobenzenesulfonate has a molecular weight of 362.62 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2,4,5-trichlorobenzenesulfonate is sourced from PubChem (CID 2725580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).