(2-bromo-4-cyano-6-ethoxyphenyl) 2,6-difluorobenzenesulfonate

C15H10BrF2NO4S — CID 31391920

IUPAC(2-bromo-4-cyano-6-ethoxyphenyl) 2,6-difluorobenzenesulfonate
SMILESCCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C15H10BrF2NO4S/c1-2-22-13-7-9(8-19)6-10(16)14(13)23-24(20,21)15-11(17)4-3-5-12(15)18/h3-7H,2H2,1H3
InChIKeyPWJQWSOSLDXLNI-UHFFFAOYSA-N
MW418.22 g/mol
LogP3.77
Rot. Bonds5

About (2-bromo-4-cyano-6-ethoxyphenyl) 2,6-difluorobenzenesulfonate

(2-bromo-4-cyano-6-ethoxyphenyl) 2,6-difluorobenzenesulfonate (PubChem CID 31391920) has the molecular formula C15H10BrF2NO4S and a molecular weight of 418.22 g/mol. Its IUPAC name is (2-bromo-4-cyano-6-ethoxyphenyl) 2,6-difluorobenzenesulfonate.

Molecular Properties

Compound Name(2-bromo-4-cyano-6-ethoxyphenyl) 2,6-difluorobenzenesulfonate
PubChem CID31391920
Molecular FormulaC15H10BrF2NO4S
Molecular Weight418.22 g/mol
Exact Mass416.95
IUPAC Name(2-bromo-4-cyano-6-ethoxyphenyl) 2,6-difluorobenzenesulfonate
SMILESCCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C15H10BrF2NO4S/c1-2-22-13-7-9(8-19)6-10(16)14(13)23-24(20,21)15-11(17)4-3-5-12(15)18/h3-7H,2H2,1H3
InChIKeyPWJQWSOSLDXLNI-UHFFFAOYSA-N
XLogP3.77
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.22
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 2,6-difluorobenzenesulfonate?
The IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 2,6-difluorobenzenesulfonate (CID 31391920) is (2-bromo-4-cyano-6-ethoxyphenyl) 2,6-difluorobenzenesulfonate.
What is the SMILES notation for (2-bromo-4-cyano-6-ethoxyphenyl) 2,6-difluorobenzenesulfonate?
The canonical SMILES for (2-bromo-4-cyano-6-ethoxyphenyl) 2,6-difluorobenzenesulfonate is CCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1c(F)cccc1F.
What is the InChIKey of (2-bromo-4-cyano-6-ethoxyphenyl) 2,6-difluorobenzenesulfonate?
The InChIKey is PWJQWSOSLDXLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF2NO4S/c1-2-22-13-7-9(8-19)6-10(16)14(13)23-24(20,21)15-11(17)4-3-5-12(15)18/h3-7H,2H2,1H3.
What are the key properties of (2-bromo-4-cyano-6-ethoxyphenyl) 2,6-difluorobenzenesulfonate?
(2-bromo-4-cyano-6-ethoxyphenyl) 2,6-difluorobenzenesulfonate has a molecular weight of 418.22 g/mol, XLogP of 3.77, 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) 2,6-difluorobenzenesulfonate is sourced from PubChem (CID 31391920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).