(4-propanoylphenyl) 4-bromo-2-chlorobenzenesulfonate

C15H12BrClO4S — CID 26948472

IUPAC(4-propanoylphenyl) 4-bromo-2-chlorobenzenesulfonate
SMILESCCC(=O)c1ccc(OS(=O)(=O)c2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C15H12BrClO4S/c1-2-14(18)10-3-6-12(7-4-10)21-22(19,20)15-8-5-11(16)9-13(15)17/h3-9H,2H2,1H3
InChIKeyVPAFWHQWZGUILG-UHFFFAOYSA-N
MW403.68 g/mol
LogP4.46
Rot. Bonds5

About (4-propanoylphenyl) 4-bromo-2-chlorobenzenesulfonate

(4-propanoylphenyl) 4-bromo-2-chlorobenzenesulfonate (PubChem CID 26948472) has the molecular formula C15H12BrClO4S and a molecular weight of 403.68 g/mol. Its IUPAC name is (4-propanoylphenyl) 4-bromo-2-chlorobenzenesulfonate.

Molecular Properties

Compound Name(4-propanoylphenyl) 4-bromo-2-chlorobenzenesulfonate
PubChem CID26948472
Molecular FormulaC15H12BrClO4S
Molecular Weight403.68 g/mol
Exact Mass401.93
IUPAC Name(4-propanoylphenyl) 4-bromo-2-chlorobenzenesulfonate
SMILESCCC(=O)c1ccc(OS(=O)(=O)c2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C15H12BrClO4S/c1-2-14(18)10-3-6-12(7-4-10)21-22(19,20)15-8-5-11(16)9-13(15)17/h3-9H,2H2,1H3
InChIKeyVPAFWHQWZGUILG-UHFFFAOYSA-N
XLogP4.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.68
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate
CID 30325304
(4-acetyl-2-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate
CID 30327692
1-[4-[(5-bromo-2-fluorophenyl)methoxy]phenyl]propan-1-one
CID 30057894
(4-amino-4-oxobutyl) 4-bromo-2-chlorobenzenesulfonate
CID 90928304
ethyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 40554211
(2-acetyl-4-bromophenyl) 2-chloro-4-methylbenzenesulfonate
CID 32674080
4-bromo-2-chloro-N-(4-ethoxyphenyl)benzenesulfonamide
CID 7510434
ethyl 4-(3-bromophenyl)sulfonyloxybenzoate
CID 30326947
4-bromo-2-chloro-1-methylsulfonylbenzene
CID 23093061
[3-(tetrazol-1-yl)phenyl] 4-bromo-2-chlorobenzenesulfonate
CID 26942780
1-(4-bromo-2-chlorophenyl)-2-ethoxyethanone
CID 115782953
ethyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]acetate
CID 61012131

Frequently Asked Questions

What is the IUPAC name of (4-propanoylphenyl) 4-bromo-2-chlorobenzenesulfonate?
The IUPAC name of (4-propanoylphenyl) 4-bromo-2-chlorobenzenesulfonate (CID 26948472) is (4-propanoylphenyl) 4-bromo-2-chlorobenzenesulfonate.
What is the SMILES notation for (4-propanoylphenyl) 4-bromo-2-chlorobenzenesulfonate?
The canonical SMILES for (4-propanoylphenyl) 4-bromo-2-chlorobenzenesulfonate is CCC(=O)c1ccc(OS(=O)(=O)c2ccc(Br)cc2Cl)cc1.
What is the InChIKey of (4-propanoylphenyl) 4-bromo-2-chlorobenzenesulfonate?
The InChIKey is VPAFWHQWZGUILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClO4S/c1-2-14(18)10-3-6-12(7-4-10)21-22(19,20)15-8-5-11(16)9-13(15)17/h3-9H,2H2,1H3.
What are the key properties of (4-propanoylphenyl) 4-bromo-2-chlorobenzenesulfonate?
(4-propanoylphenyl) 4-bromo-2-chlorobenzenesulfonate has a molecular weight of 403.68 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propanoylphenyl) 4-bromo-2-chlorobenzenesulfonate is sourced from PubChem (CID 26948472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).