(4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate

C17H16BrNO6S — CID 55386916

IUPAC(4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
SMILESCCOc1cc(C#N)ccc1OS(=O)(=O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C17H16BrNO6S/c1-4-24-16-7-11(10-19)5-6-13(16)25-26(20,21)17-9-15(23-3)14(22-2)8-12(17)18/h5-9H,4H2,1-3H3
InChIKeyGUEAWULFYMPTPL-UHFFFAOYSA-N
MW442.29 g/mol
LogP3.50
Rot. Bonds7

About (4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate

(4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate (PubChem CID 55386916) has the molecular formula C17H16BrNO6S and a molecular weight of 442.29 g/mol. Its IUPAC name is (4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name(4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
PubChem CID55386916
Molecular FormulaC17H16BrNO6S
Molecular Weight442.29 g/mol
Exact Mass440.99
IUPAC Name(4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
SMILESCCOc1cc(C#N)ccc1OS(=O)(=O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C17H16BrNO6S/c1-4-24-16-7-11(10-19)5-6-13(16)25-26(20,21)17-9-15(23-3)14(22-2)8-12(17)18/h5-9H,4H2,1-3H3
InChIKeyGUEAWULFYMPTPL-UHFFFAOYSA-N
XLogP3.50
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-ethoxyphenyl) 2-fluorobenzenesulfonate
CID 51169722
(4-cyano-2-ethoxyphenyl) 2,4-dimethylbenzenesulfonate
CID 51557366
(4-cyano-2-ethoxyphenyl) benzenesulfonate
CID 51169709
4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile
CID 18143067
(4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate
CID 26942342
(4-cyano-2-ethoxyphenyl) 8-methylquinoline-5-sulfonate
CID 55559355
methyl 3-(4-cyano-2-ethoxyphenoxy)sulfonylbenzoate
CID 55515761
(2-bromo-4-cyano-6-ethoxyphenyl) 3,4-diethoxybenzenesulfonate
CID 31013678
(4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate
CID 26942322
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile
CID 43807788
4-cyano-2-ethoxybenzenesulfonyl chloride
CID 151954691

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate?
The IUPAC name of (4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate (CID 55386916) is (4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate.
What is the SMILES notation for (4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate?
The canonical SMILES for (4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate is CCOc1cc(C#N)ccc1OS(=O)(=O)c1cc(OC)c(OC)cc1Br.
What is the InChIKey of (4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate?
The InChIKey is GUEAWULFYMPTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO6S/c1-4-24-16-7-11(10-19)5-6-13(16)25-26(20,21)17-9-15(23-3)14(22-2)8-12(17)18/h5-9H,4H2,1-3H3.
What are the key properties of (4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate?
(4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate has a molecular weight of 442.29 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate is sourced from PubChem (CID 55386916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).