(3-bromo-2-oxopropyl) 4-methylbenzenesulfonate

C10H11BrO4S — CID 139057385

IUPAC(3-bromo-2-oxopropyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=O)CBr)cc1
InChIInChI=1S/C10H11BrO4S/c1-8-2-4-10(5-3-8)16(13,14)15-7-9(12)6-11/h2-5H,6-7H2,1H3
InChIKeyBQJWFQOBYIPSSX-UHFFFAOYSA-N
MW307.17 g/mol
LogP1.66
Rot. Bonds5

About (3-bromo-2-oxopropyl) 4-methylbenzenesulfonate

(3-bromo-2-oxopropyl) 4-methylbenzenesulfonate (PubChem CID 139057385) has the molecular formula C10H11BrO4S and a molecular weight of 307.17 g/mol. Its IUPAC name is (3-bromo-2-oxopropyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-bromo-2-oxopropyl) 4-methylbenzenesulfonate
PubChem CID139057385
Molecular FormulaC10H11BrO4S
Molecular Weight307.17 g/mol
Exact Mass305.96
IUPAC Name(3-bromo-2-oxopropyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=O)CBr)cc1
InChIInChI=1S/C10H11BrO4S/c1-8-2-4-10(5-3-8)16(13,14)15-7-9(12)6-11/h2-5H,6-7H2,1H3
InChIKeyBQJWFQOBYIPSSX-UHFFFAOYSA-N
XLogP1.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Isopropyl tosylate
CID 598985
3-Bromopropyl 4-methylbenzene-1-sulfonate
CID 21631457
2-Bromoethyl 4-methylbenzene-1-sulfonate
CID 3249363
1-[(4-Methylbenzenesulfonyl)oxy]propan-2-one
CID 12249297
2-methyl-4-oxo-4H-pyran-3-yl 4-methylbenzene-1-sulfonate
CID 3721036
(3-Methoxy-2-oxopropyl) 4-methylbenzenesulfonate
CID 15889793
1-Bromo-3-(4-methylbenzenesulfonyl)propan-2-one
CID 54594470
3-Bromobutyl 4-methylbenzenesulfinate
CID 11044496
(6-Bromo-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 15654910
2,4-Pentanedione, 3-[[(4-methylphenyl)sulfonyl]oxy]-
CID 9878550
1-[(4-Methylbenzenesulfonyl)oxy]butan-2-one
CID 10752676
1-Methyl-2-oxobutyl 4-methylbenzenesulfonate
CID 10901246

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-oxopropyl) 4-methylbenzenesulfonate?
The IUPAC name of (3-bromo-2-oxopropyl) 4-methylbenzenesulfonate (CID 139057385) is (3-bromo-2-oxopropyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-bromo-2-oxopropyl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-bromo-2-oxopropyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(=O)CBr)cc1.
What is the InChIKey of (3-bromo-2-oxopropyl) 4-methylbenzenesulfonate?
The InChIKey is BQJWFQOBYIPSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO4S/c1-8-2-4-10(5-3-8)16(13,14)15-7-9(12)6-11/h2-5H,6-7H2,1H3.
What are the key properties of (3-bromo-2-oxopropyl) 4-methylbenzenesulfonate?
(3-bromo-2-oxopropyl) 4-methylbenzenesulfonate has a molecular weight of 307.17 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-oxopropyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 139057385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).