(2-cyano-6-methoxyphenyl) benzenesulfonate

C14H11NO4S — CID 91680043

IUPAC(2-cyano-6-methoxyphenyl) benzenesulfonate
SMILESCOc1cccc(C#N)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H11NO4S/c1-18-13-9-5-6-11(10-15)14(13)19-20(16,17)12-7-3-2-4-8-12/h2-9H,1H3
InChIKeyQZMQKQCAPDEAES-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.33
Rot. Bonds4

About (2-cyano-6-methoxyphenyl) benzenesulfonate

(2-cyano-6-methoxyphenyl) benzenesulfonate (PubChem CID 91680043) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is (2-cyano-6-methoxyphenyl) benzenesulfonate.

Molecular Properties

Compound Name(2-cyano-6-methoxyphenyl) benzenesulfonate
PubChem CID91680043
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name(2-cyano-6-methoxyphenyl) benzenesulfonate
SMILESCOc1cccc(C#N)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H11NO4S/c1-18-13-9-5-6-11(10-15)14(13)19-20(16,17)12-7-3-2-4-8-12/h2-9H,1H3
InChIKeyQZMQKQCAPDEAES-UHFFFAOYSA-N
XLogP2.33
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-cyano-6-methoxyphenyl) benzenesulfonate 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

(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) benzenesulfonate
CID 101078204
2-formyl-3-methoxybenzonitrile
CID 122401577
2-methoxy-3-phenylbenzonitrile
CID 91276072
3-methoxy-2-[2-oxo-2-(4-phenylphenyl)ethoxy]benzonitrile
CID 51060089
[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate
CID 50871486
(2-cyano-6-methoxyphenyl) 2-hydroxy-2-methylpropanoate
CID 117052899
3-methoxy-2-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 22681564
3,4-dimethoxy-2-phenylbenzonitrile
CID 67635985
N-(2-cyano-6-methoxyphenyl)formamide
CID 107468180
2-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 27099090
2-cyclopentyloxy-3-methoxybenzonitrile
CID 117309455
(8-cyano-2,3-diphenylindolizin-1-yl) benzenesulfonate
CID 134977944

Frequently Asked Questions

What is the IUPAC name of (2-cyano-6-methoxyphenyl) benzenesulfonate?
The IUPAC name of (2-cyano-6-methoxyphenyl) benzenesulfonate (CID 91680043) is (2-cyano-6-methoxyphenyl) benzenesulfonate.
What is the SMILES notation for (2-cyano-6-methoxyphenyl) benzenesulfonate?
The canonical SMILES for (2-cyano-6-methoxyphenyl) benzenesulfonate is COc1cccc(C#N)c1OS(=O)(=O)c1ccccc1.
What is the InChIKey of (2-cyano-6-methoxyphenyl) benzenesulfonate?
The InChIKey is QZMQKQCAPDEAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S/c1-18-13-9-5-6-11(10-15)14(13)19-20(16,17)12-7-3-2-4-8-12/h2-9H,1H3.
What are the key properties of (2-cyano-6-methoxyphenyl) benzenesulfonate?
(2-cyano-6-methoxyphenyl) benzenesulfonate has a molecular weight of 289.31 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-6-methoxyphenyl) benzenesulfonate is sourced from PubChem (CID 91680043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).