(2-bromo-4-cyano-6-ethoxyphenyl) 4-bromobenzenesulfonate

C15H11Br2NO4S — CID 26943667

IUPAC(2-bromo-4-cyano-6-ethoxyphenyl) 4-bromobenzenesulfonate
SMILESCCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H11Br2NO4S/c1-2-21-14-8-10(9-18)7-13(17)15(14)22-23(19,20)12-5-3-11(16)4-6-12/h3-8H,2H2,1H3
InChIKeyTYQVCCIOGPLYSF-UHFFFAOYSA-N
MW461.13 g/mol
LogP4.25
Rot. Bonds5

About (2-bromo-4-cyano-6-ethoxyphenyl) 4-bromobenzenesulfonate

(2-bromo-4-cyano-6-ethoxyphenyl) 4-bromobenzenesulfonate (PubChem CID 26943667) has the molecular formula C15H11Br2NO4S and a molecular weight of 461.13 g/mol. Its IUPAC name is (2-bromo-4-cyano-6-ethoxyphenyl) 4-bromobenzenesulfonate.

Molecular Properties

Compound Name(2-bromo-4-cyano-6-ethoxyphenyl) 4-bromobenzenesulfonate
PubChem CID26943667
Molecular FormulaC15H11Br2NO4S
Molecular Weight461.13 g/mol
Exact Mass458.88
IUPAC Name(2-bromo-4-cyano-6-ethoxyphenyl) 4-bromobenzenesulfonate
SMILESCCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H11Br2NO4S/c1-2-21-14-8-10(9-18)7-13(17)15(14)22-23(19,20)12-5-3-11(16)4-6-12/h3-8H,2H2,1H3
InChIKeyTYQVCCIOGPLYSF-UHFFFAOYSA-N
XLogP4.25
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.13
LogP ≤ 54.25
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

(2-bromo-4-cyano-6-ethoxyphenyl) 3,4-diethoxybenzenesulfonate
CID 31013678
(2-bromo-4-cyano-6-ethoxyphenyl) 2,6-difluorobenzenesulfonate
CID 31391920
dimethyl 5-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzene-1,3-dicarboxylate
CID 26943688
methyl 3-(2-bromo-4-cyano-6-ethoxyphenoxy)sulfonylbenzoate
CID 46603250
3-bromo-5-ethoxy-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 90643240
(4-cyano-2-ethoxyphenyl) benzenesulfonate
CID 51169709
(2-bromo-4-cyano-6-ethoxyphenyl) oxan-2-ylmethanesulfonate
CID 56587377
3-bromo-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxybenzonitrile
CID 20988977
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 24524803
[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126081327
(2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate
CID 8698909
3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
CID 91682193

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 4-bromobenzenesulfonate?
The IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 4-bromobenzenesulfonate (CID 26943667) is (2-bromo-4-cyano-6-ethoxyphenyl) 4-bromobenzenesulfonate.
What is the SMILES notation for (2-bromo-4-cyano-6-ethoxyphenyl) 4-bromobenzenesulfonate?
The canonical SMILES for (2-bromo-4-cyano-6-ethoxyphenyl) 4-bromobenzenesulfonate is CCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (2-bromo-4-cyano-6-ethoxyphenyl) 4-bromobenzenesulfonate?
The InChIKey is TYQVCCIOGPLYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2NO4S/c1-2-21-14-8-10(9-18)7-13(17)15(14)22-23(19,20)12-5-3-11(16)4-6-12/h3-8H,2H2,1H3.
What are the key properties of (2-bromo-4-cyano-6-ethoxyphenyl) 4-bromobenzenesulfonate?
(2-bromo-4-cyano-6-ethoxyphenyl) 4-bromobenzenesulfonate has a molecular weight of 461.13 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-cyano-6-ethoxyphenyl) 4-bromobenzenesulfonate is sourced from PubChem (CID 26943667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).