(4-cyano-2-ethoxyphenyl) benzenesulfonate

C15H13NO4S — CID 51169709

IUPAC(4-cyano-2-ethoxyphenyl) benzenesulfonate
SMILESCCOc1cc(C#N)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H13NO4S/c1-2-19-15-10-12(11-16)8-9-14(15)20-21(17,18)13-6-4-3-5-7-13/h3-10H,2H2,1H3
InChIKeyUXNPDISVRQSGMC-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.72
Rot. Bonds5

About (4-cyano-2-ethoxyphenyl) benzenesulfonate

(4-cyano-2-ethoxyphenyl) benzenesulfonate (PubChem CID 51169709) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is (4-cyano-2-ethoxyphenyl) benzenesulfonate.

Molecular Properties

Compound Name(4-cyano-2-ethoxyphenyl) benzenesulfonate
PubChem CID51169709
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name(4-cyano-2-ethoxyphenyl) benzenesulfonate
SMILESCCOc1cc(C#N)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H13NO4S/c1-2-19-15-10-12(11-16)8-9-14(15)20-21(17,18)13-6-4-3-5-7-13/h3-10H,2H2,1H3
InChIKeyUXNPDISVRQSGMC-UHFFFAOYSA-N
XLogP2.72
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.72
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-ethoxyphenyl) 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

(4-cyano-2-ethoxyphenyl) 2-fluorobenzenesulfonate
CID 51169722
methyl 3-(4-cyano-2-ethoxyphenoxy)sulfonylbenzoate
CID 55515761
(4-cyano-2-ethoxyphenyl) 2,4-dimethylbenzenesulfonate
CID 51557366
[4-[(Z)-[(4-cyanobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzenesulfonate
CID 126084449
(4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 55386916
(4-cyano-2-ethoxyphenyl) 8-methylquinoline-5-sulfonate
CID 55559355
3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile
CID 65093173
3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363
(2-bromo-4-cyano-6-ethoxyphenyl) 3,4-diethoxybenzenesulfonate
CID 31013678
5-cyano-2-ethoxybenzoic acid
CID 51712745
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
2-(4-cyano-2-ethoxyphenoxy)-N-(3-methylsulfonylphenyl)acetamide
CID 9355977

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-ethoxyphenyl) benzenesulfonate?
The IUPAC name of (4-cyano-2-ethoxyphenyl) benzenesulfonate (CID 51169709) is (4-cyano-2-ethoxyphenyl) benzenesulfonate.
What is the SMILES notation for (4-cyano-2-ethoxyphenyl) benzenesulfonate?
The canonical SMILES for (4-cyano-2-ethoxyphenyl) benzenesulfonate is CCOc1cc(C#N)ccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of (4-cyano-2-ethoxyphenyl) benzenesulfonate?
The InChIKey is UXNPDISVRQSGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-2-19-15-10-12(11-16)8-9-14(15)20-21(17,18)13-6-4-3-5-7-13/h3-10H,2H2,1H3.
What are the key properties of (4-cyano-2-ethoxyphenyl) benzenesulfonate?
(4-cyano-2-ethoxyphenyl) benzenesulfonate has a molecular weight of 303.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-ethoxyphenyl) benzenesulfonate is sourced from PubChem (CID 51169709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).