2,3-dibromopropyl 4-methylbenzenesulfonate

C10H12Br2O3S — CID 88837197

IUPAC2,3-dibromopropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(Br)CBr)cc1
InChIInChI=1S/C10H12Br2O3S/c1-8-2-4-10(5-3-8)16(13,14)15-7-9(12)6-11/h2-5,9H,6-7H2,1H3
InChIKeyKEUCKCHYGNVPBE-UHFFFAOYSA-N
MW372.08 g/mol
LogP2.86
Rot. Bonds5

About 2,3-dibromopropyl 4-methylbenzenesulfonate

2,3-dibromopropyl 4-methylbenzenesulfonate (PubChem CID 88837197) has the molecular formula C10H12Br2O3S and a molecular weight of 372.08 g/mol. Its IUPAC name is 2,3-dibromopropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2,3-dibromopropyl 4-methylbenzenesulfonate
PubChem CID88837197
Molecular FormulaC10H12Br2O3S
Molecular Weight372.08 g/mol
Exact Mass369.89
IUPAC Name2,3-dibromopropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(Br)CBr)cc1
InChIInChI=1S/C10H12Br2O3S/c1-8-2-4-10(5-3-8)16(13,14)15-7-9(12)6-11/h2-5,9H,6-7H2,1H3
InChIKeyKEUCKCHYGNVPBE-UHFFFAOYSA-N
XLogP2.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.08
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
1-(2,3-dibromopropylsulfonyl)-4-methylbenzene
CID 15697980
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate
CID 134933987
(2-amino-2-cyanoethyl) 4-methylbenzenesulfonate
CID 14656670

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromopropyl 4-methylbenzenesulfonate?
The IUPAC name of 2,3-dibromopropyl 4-methylbenzenesulfonate (CID 88837197) is 2,3-dibromopropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2,3-dibromopropyl 4-methylbenzenesulfonate?
The canonical SMILES for 2,3-dibromopropyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(Br)CBr)cc1.
What is the InChIKey of 2,3-dibromopropyl 4-methylbenzenesulfonate?
The InChIKey is KEUCKCHYGNVPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2O3S/c1-8-2-4-10(5-3-8)16(13,14)15-7-9(12)6-11/h2-5,9H,6-7H2,1H3.
What are the key properties of 2,3-dibromopropyl 4-methylbenzenesulfonate?
2,3-dibromopropyl 4-methylbenzenesulfonate has a molecular weight of 372.08 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromopropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 88837197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).