(4-cyano-2-ethoxyphenyl) 2-fluorobenzenesulfonate

C15H12FNO4S — CID 51169722

IUPAC(4-cyano-2-ethoxyphenyl) 2-fluorobenzenesulfonate
SMILESCCOc1cc(C#N)ccc1OS(=O)(=O)c1ccccc1F
InChIInChI=1S/C15H12FNO4S/c1-2-20-14-9-11(10-17)7-8-13(14)21-22(18,19)15-6-4-3-5-12(15)16/h3-9H,2H2,1H3
InChIKeyUEMQHFRVFAHJNN-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.86
Rot. Bonds5

About (4-cyano-2-ethoxyphenyl) 2-fluorobenzenesulfonate

(4-cyano-2-ethoxyphenyl) 2-fluorobenzenesulfonate (PubChem CID 51169722) has the molecular formula C15H12FNO4S and a molecular weight of 321.33 g/mol. Its IUPAC name is (4-cyano-2-ethoxyphenyl) 2-fluorobenzenesulfonate.

Molecular Properties

Compound Name(4-cyano-2-ethoxyphenyl) 2-fluorobenzenesulfonate
PubChem CID51169722
Molecular FormulaC15H12FNO4S
Molecular Weight321.33 g/mol
Exact Mass321.05
IUPAC Name(4-cyano-2-ethoxyphenyl) 2-fluorobenzenesulfonate
SMILESCCOc1cc(C#N)ccc1OS(=O)(=O)c1ccccc1F
InChIInChI=1S/C15H12FNO4S/c1-2-20-14-9-11(10-17)7-8-13(14)21-22(18,19)15-6-4-3-5-12(15)16/h3-9H,2H2,1H3
InChIKeyUEMQHFRVFAHJNN-UHFFFAOYSA-N
XLogP2.86
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-ethoxyphenyl) benzenesulfonate
CID 51169709
(4-cyano-2-ethoxyphenyl) 2,4-dimethylbenzenesulfonate
CID 51557366
(4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 55386916
(4-cyano-2-ethoxyphenyl) 8-methylquinoline-5-sulfonate
CID 55559355
methyl 3-(4-cyano-2-ethoxyphenoxy)sulfonylbenzoate
CID 55515761
(4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate
CID 26942322
(2-ethoxyphenyl) 5-bromo-2-fluorobenzenesulfonate
CID 52821043
4-cyano-2-ethoxybenzenesulfonyl chloride
CID 151954691
3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile
CID 65093173
(2-bromo-4-cyano-6-ethoxyphenyl) 2,6-difluorobenzenesulfonate
CID 31391920
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
4-[2-(2-acetylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 17488542

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-ethoxyphenyl) 2-fluorobenzenesulfonate?
The IUPAC name of (4-cyano-2-ethoxyphenyl) 2-fluorobenzenesulfonate (CID 51169722) is (4-cyano-2-ethoxyphenyl) 2-fluorobenzenesulfonate.
What is the SMILES notation for (4-cyano-2-ethoxyphenyl) 2-fluorobenzenesulfonate?
The canonical SMILES for (4-cyano-2-ethoxyphenyl) 2-fluorobenzenesulfonate is CCOc1cc(C#N)ccc1OS(=O)(=O)c1ccccc1F.
What is the InChIKey of (4-cyano-2-ethoxyphenyl) 2-fluorobenzenesulfonate?
The InChIKey is UEMQHFRVFAHJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4S/c1-2-20-14-9-11(10-17)7-8-13(14)21-22(18,19)15-6-4-3-5-12(15)16/h3-9H,2H2,1H3.
What are the key properties of (4-cyano-2-ethoxyphenyl) 2-fluorobenzenesulfonate?
(4-cyano-2-ethoxyphenyl) 2-fluorobenzenesulfonate has a molecular weight of 321.33 g/mol, XLogP of 2.86, 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) 2-fluorobenzenesulfonate is sourced from PubChem (CID 51169722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).