phenacyl 4-bromobenzenesulfonate

C14H11BrO4S — CID 71336543

IUPACphenacyl 4-bromobenzenesulfonate
SMILESO=C(COS(=O)(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C14H11BrO4S/c15-12-6-8-13(9-7-12)20(17,18)19-10-14(16)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyOOWWLYHCVBCFII-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.04
Rot. Bonds5

About phenacyl 4-bromobenzenesulfonate

phenacyl 4-bromobenzenesulfonate (PubChem CID 71336543) has the molecular formula C14H11BrO4S and a molecular weight of 355.21 g/mol. Its IUPAC name is phenacyl 4-bromobenzenesulfonate.

Molecular Properties

Compound Namephenacyl 4-bromobenzenesulfonate
PubChem CID71336543
Molecular FormulaC14H11BrO4S
Molecular Weight355.21 g/mol
Exact Mass353.96
IUPAC Namephenacyl 4-bromobenzenesulfonate
SMILESO=C(COS(=O)(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C14H11BrO4S/c15-12-6-8-13(9-7-12)20(17,18)19-10-14(16)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyOOWWLYHCVBCFII-UHFFFAOYSA-N
XLogP3.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.04
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

phenacyl 4-fluorobenzenesulfonate
CID 86156367
2-(4-bromophenyl)sulfonyl-1-phenylethanone
CID 765822
phenacyl 3-nitrobenzenesulfonate
CID 71336544
2-phenoxyethyl 4-bromobenzenesulfonate
CID 139894259
2-phenacyloxy-1-phenylethanone
CID 12781821
1-(4-bromophenyl)-4-phenylbutane-1,2,4-trione
CID 162856895
4-(4-bromophenyl)-1-phenylbutane-1,2,4-trione
CID 162997615
phenacyl 4-[(4-bromobenzoyl)amino]benzoate
CID 2265866
1-(4-bromophenyl)-2-diphenylphosphoryloxyethanone
CID 175041062
1-(4-bromophenyl)-2-(4-phenylphenoxy)ethanone
CID 4309178
benzyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 2296255
Hydroxymethyl benzenesulfonate--aluminium (1/1)
CID 57354388

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-bromobenzenesulfonate?
The IUPAC name of phenacyl 4-bromobenzenesulfonate (CID 71336543) is phenacyl 4-bromobenzenesulfonate.
What is the SMILES notation for phenacyl 4-bromobenzenesulfonate?
The canonical SMILES for phenacyl 4-bromobenzenesulfonate is O=C(COS(=O)(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of phenacyl 4-bromobenzenesulfonate?
The InChIKey is OOWWLYHCVBCFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO4S/c15-12-6-8-13(9-7-12)20(17,18)19-10-14(16)11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of phenacyl 4-bromobenzenesulfonate?
phenacyl 4-bromobenzenesulfonate has a molecular weight of 355.21 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-bromobenzenesulfonate is sourced from PubChem (CID 71336543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).