(4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate

C16H15NO4S — CID 26942342

IUPAC(4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate
SMILESCOc1cc(C#N)ccc1OS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C16H15NO4S/c1-11-4-5-12(2)16(8-11)22(18,19)21-14-7-6-13(10-17)9-15(14)20-3/h4-9H,1-3H3
InChIKeyHWGJBYWFCPYZRC-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.95
Rot. Bonds4

About (4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate

(4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate (PubChem CID 26942342) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate
PubChem CID26942342
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name(4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate
SMILESCOc1cc(C#N)ccc1OS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C16H15NO4S/c1-11-4-5-12(2)16(8-11)22(18,19)21-14-7-6-13(10-17)9-15(14)20-3/h4-9H,1-3H3
InChIKeyHWGJBYWFCPYZRC-UHFFFAOYSA-N
XLogP2.95
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate 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

(4-cyano-2-ethoxyphenyl) 2,4-dimethylbenzenesulfonate
CID 51557366
(4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate
CID 26942322
(4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 55386916
(4-cyano-2-methoxyphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate
CID 26942387
[2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 6905767
2-(4-cyano-2-methoxyphenoxy)-4-methylbenzonitrile
CID 62303478
(4-cyanophenyl) 2,5-dimethoxybenzenesulfonate
CID 2804187
(2-formyl-4-methoxyphenyl) 4-cyano-2-methylbenzenesulfonate
CID 166404804
(2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate
CID 60538361
(2-methoxy-4-methylphenyl) 2,3,4-trifluorobenzenesulfonate
CID 30327256
[2-methoxy-4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 4020384
3-(5-cyano-2-methoxyphenoxy)propyl 4-methylbenzenesulfonate
CID 141419152

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate (CID 26942342) is (4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate is COc1cc(C#N)ccc1OS(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate?
The InChIKey is HWGJBYWFCPYZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-11-4-5-12(2)16(8-11)22(18,19)21-14-7-6-13(10-17)9-15(14)20-3/h4-9H,1-3H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate?
(4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate has a molecular weight of 317.37 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 26942342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).