(4-acetyl-2-methoxyphenyl) 3-bromobenzenesulfonate

C15H13BrO5S — CID 30327715

IUPAC(4-acetyl-2-methoxyphenyl) 3-bromobenzenesulfonate
SMILESCOc1cc(C(C)=O)ccc1OS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C15H13BrO5S/c1-10(17)11-6-7-14(15(8-11)20-2)21-22(18,19)13-5-3-4-12(16)9-13/h3-9H,1-2H3
InChIKeyMQRJBMBGDLDNMS-UHFFFAOYSA-N
MW385.24 g/mol
LogP3.43
Rot. Bonds5

About (4-acetyl-2-methoxyphenyl) 3-bromobenzenesulfonate

(4-acetyl-2-methoxyphenyl) 3-bromobenzenesulfonate (PubChem CID 30327715) has the molecular formula C15H13BrO5S and a molecular weight of 385.24 g/mol. Its IUPAC name is (4-acetyl-2-methoxyphenyl) 3-bromobenzenesulfonate.

Molecular Properties

Compound Name(4-acetyl-2-methoxyphenyl) 3-bromobenzenesulfonate
PubChem CID30327715
Molecular FormulaC15H13BrO5S
Molecular Weight385.24 g/mol
Exact Mass383.97
IUPAC Name(4-acetyl-2-methoxyphenyl) 3-bromobenzenesulfonate
SMILESCOc1cc(C(C)=O)ccc1OS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C15H13BrO5S/c1-10(17)11-6-7-14(15(8-11)20-2)21-22(18,19)13-5-3-4-12(16)9-13/h3-9H,1-2H3
InChIKeyMQRJBMBGDLDNMS-UHFFFAOYSA-N
XLogP3.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 53.43
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) 4-bromo-2-chlorobenzenesulfonate
CID 30327692
[4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate
CID 56994030
methyl 4-(5-bromo-2-methoxyphenyl)sulfonyloxy-3-methoxybenzoate
CID 32940063
(4-acetyl-2-methoxyphenyl) 2-methyl-6-nitrobenzenesulfonate
CID 55908737
methyl 3-bromobenzenesulfonate
CID 21222348
(4-acetyl-2-methoxyphenyl) 4-bromobenzoate
CID 7658775
N-[3-[(3-bromophenyl)sulfonylamino]-4-methoxyphenyl]acetamide
CID 7938360
ethyl 4-(3-bromophenyl)sulfonyloxybenzoate
CID 30326947
(2-chloro-4-fluorophenyl) 3-acetylbenzenesulfonate
CID 26947950
methyl 3-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]sulfonylbenzoate
CID 36586228
1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 63191642
2-[2-[3-(benzenesulfonyloxy)-4-methoxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318358

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-2-methoxyphenyl) 3-bromobenzenesulfonate?
The IUPAC name of (4-acetyl-2-methoxyphenyl) 3-bromobenzenesulfonate (CID 30327715) is (4-acetyl-2-methoxyphenyl) 3-bromobenzenesulfonate.
What is the SMILES notation for (4-acetyl-2-methoxyphenyl) 3-bromobenzenesulfonate?
The canonical SMILES for (4-acetyl-2-methoxyphenyl) 3-bromobenzenesulfonate is COc1cc(C(C)=O)ccc1OS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of (4-acetyl-2-methoxyphenyl) 3-bromobenzenesulfonate?
The InChIKey is MQRJBMBGDLDNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO5S/c1-10(17)11-6-7-14(15(8-11)20-2)21-22(18,19)13-5-3-4-12(16)9-13/h3-9H,1-2H3.
What are the key properties of (4-acetyl-2-methoxyphenyl) 3-bromobenzenesulfonate?
(4-acetyl-2-methoxyphenyl) 3-bromobenzenesulfonate has a molecular weight of 385.24 g/mol, XLogP of 3.43, 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) 3-bromobenzenesulfonate is sourced from PubChem (CID 30327715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).