(2-bromo-4-cyano-6-ethoxyphenyl) 4-(difluoromethylsulfonyl)benzoate

C17H12BrF2NO5S — CID 2528740

IUPAC(2-bromo-4-cyano-6-ethoxyphenyl) 4-(difluoromethylsulfonyl)benzoate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C17H12BrF2NO5S/c1-2-25-14-8-10(9-21)7-13(18)15(14)26-16(22)11-3-5-12(6-4-11)27(23,24)17(19)20/h3-8,17H,2H2,1H3
InChIKeyDSAQJGYQCPMHDY-UHFFFAOYSA-N
MW460.25 g/mol
LogP3.93
Rot. Bonds6

About (2-bromo-4-cyano-6-ethoxyphenyl) 4-(difluoromethylsulfonyl)benzoate

(2-bromo-4-cyano-6-ethoxyphenyl) 4-(difluoromethylsulfonyl)benzoate (PubChem CID 2528740) has the molecular formula C17H12BrF2NO5S and a molecular weight of 460.25 g/mol. Its IUPAC name is (2-bromo-4-cyano-6-ethoxyphenyl) 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name(2-bromo-4-cyano-6-ethoxyphenyl) 4-(difluoromethylsulfonyl)benzoate
PubChem CID2528740
Molecular FormulaC17H12BrF2NO5S
Molecular Weight460.25 g/mol
Exact Mass458.96
IUPAC Name(2-bromo-4-cyano-6-ethoxyphenyl) 4-(difluoromethylsulfonyl)benzoate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C17H12BrF2NO5S/c1-2-25-14-8-10(9-21)7-13(18)15(14)26-16(22)11-3-5-12(6-4-11)27(23,24)17(19)20/h3-8,17H,2H2,1H3
InChIKeyDSAQJGYQCPMHDY-UHFFFAOYSA-N
XLogP3.93
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.25
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-bromo-4-cyano-6-ethoxyphenyl) 4-(difluoromethylsulfonyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 4-(difluoromethylsulfonyl)benzoate (CID 2528740) is (2-bromo-4-cyano-6-ethoxyphenyl) 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for (2-bromo-4-cyano-6-ethoxyphenyl) 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for (2-bromo-4-cyano-6-ethoxyphenyl) 4-(difluoromethylsulfonyl)benzoate is CCOc1cc(C#N)cc(Br)c1OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of (2-bromo-4-cyano-6-ethoxyphenyl) 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is DSAQJGYQCPMHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF2NO5S/c1-2-25-14-8-10(9-21)7-13(18)15(14)26-16(22)11-3-5-12(6-4-11)27(23,24)17(19)20/h3-8,17H,2H2,1H3.
What are the key properties of (2-bromo-4-cyano-6-ethoxyphenyl) 4-(difluoromethylsulfonyl)benzoate?
(2-bromo-4-cyano-6-ethoxyphenyl) 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 460.25 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-cyano-6-ethoxyphenyl) 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 2528740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).