(4-acetyl-2-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate

C15H12BrClO5S — CID 30327692

IUPAC(4-acetyl-2-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate
SMILESCOc1cc(C(C)=O)ccc1OS(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H12BrClO5S/c1-9(18)10-3-5-13(14(7-10)21-2)22-23(19,20)15-6-4-11(16)8-12(15)17/h3-8H,1-2H3
InChIKeyIXNWOWNCHZGLKT-UHFFFAOYSA-N
MW419.68 g/mol
LogP4.08
Rot. Bonds5

About (4-acetyl-2-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate

(4-acetyl-2-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate (PubChem CID 30327692) has the molecular formula C15H12BrClO5S and a molecular weight of 419.68 g/mol. Its IUPAC name is (4-acetyl-2-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate.

Molecular Properties

Compound Name(4-acetyl-2-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate
PubChem CID30327692
Molecular FormulaC15H12BrClO5S
Molecular Weight419.68 g/mol
Exact Mass417.93
IUPAC Name(4-acetyl-2-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate
SMILESCOc1cc(C(C)=O)ccc1OS(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H12BrClO5S/c1-9(18)10-3-5-13(14(7-10)21-2)22-23(19,20)15-6-4-11(16)8-12(15)17/h3-8H,1-2H3
InChIKeyIXNWOWNCHZGLKT-UHFFFAOYSA-N
XLogP4.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.68
LogP ≤ 54.08
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-acetyl-2-methoxyphenyl) 3-bromobenzenesulfonate
CID 30327715
methyl 4-(5-bromo-2-methoxyphenyl)sulfonyloxy-3-methoxybenzoate
CID 32940063
(2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate
CID 32674080
(4-acetyl-2-methoxyphenyl) 4-chloro-2-nitrobenzenesulfonate
CID 55565422
(4-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate
CID 30325304
(4-propanoylphenyl) 4-bromo-2-chlorobenzenesulfonate
CID 26948472
(4-acetyl-2-methoxyphenyl) 4-bromobenzoate
CID 7658775
1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227
N-(4-acetylphenyl)-4-bromo-2-chlorobenzenesulfonamide
CID 7510419
1-[4-[(5-bromo-2-fluorophenyl)methoxy]-3-methoxyphenyl]ethanone
CID 28530286
1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 63191642
5-acetyl-2-methoxybenzenesulfonyl chloride
CID 4737384

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-2-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate?
The IUPAC name of (4-acetyl-2-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate (CID 30327692) is (4-acetyl-2-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate.
What is the SMILES notation for (4-acetyl-2-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate?
The canonical SMILES for (4-acetyl-2-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate is COc1cc(C(C)=O)ccc1OS(=O)(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of (4-acetyl-2-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate?
The InChIKey is IXNWOWNCHZGLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClO5S/c1-9(18)10-3-5-13(14(7-10)21-2)22-23(19,20)15-6-4-11(16)8-12(15)17/h3-8H,1-2H3.
What are the key properties of (4-acetyl-2-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate?
(4-acetyl-2-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate has a molecular weight of 419.68 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-2-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate is sourced from PubChem (CID 30327692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).