[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate

C11H15BrO4S — CID 134993248

IUPAC[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](Br)[C@@H](C)O)cc1
InChIInChI=1S/C11H15BrO4S/c1-8-3-5-10(6-4-8)17(14,15)16-7-11(12)9(2)13/h3-6,9,11,13H,7H2,1-2H3/t9-,11+/m1/s1
InChIKeyCDCAIAYCKCYSBJ-KOLCDFICSA-N
MW323.21 g/mol
LogP1.84
Rot. Bonds5

About [(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate

[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate (PubChem CID 134993248) has the molecular formula C11H15BrO4S and a molecular weight of 323.21 g/mol. Its IUPAC name is [(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
PubChem CID134993248
Molecular FormulaC11H15BrO4S
Molecular Weight323.21 g/mol
Exact Mass321.99
IUPAC Name[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](Br)[C@@H](C)O)cc1
InChIInChI=1S/C11H15BrO4S/c1-8-3-5-10(6-4-8)17(14,15)16-7-11(12)9(2)13/h3-6,9,11,13H,7H2,1-2H3/t9-,11+/m1/s1
InChIKeyCDCAIAYCKCYSBJ-KOLCDFICSA-N
XLogP1.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 51.84
H-Bond Donors ≤ 51
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

2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
2,3-dibromopropyl 4-methylbenzenesulfonate
CID 88837197
[(3R,4R)-3,4-dihydroxy-2-propan-2-yloxypentyl] 4-methylbenzenesulfonate
CID 89360381
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate (CID 134993248) is [(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](Br)[C@@H](C)O)cc1.
What is the InChIKey of [(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate?
The InChIKey is CDCAIAYCKCYSBJ-KOLCDFICSA-N. The full InChI is InChI=1S/C11H15BrO4S/c1-8-3-5-10(6-4-8)17(14,15)16-7-11(12)9(2)13/h3-6,9,11,13H,7H2,1-2H3/t9-,11+/m1/s1.
What are the key properties of [(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate?
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate has a molecular weight of 323.21 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134993248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).