[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate

C12H18O5S — CID 11000254

IUPAC[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)C(C)(C)O)cc1
InChIInChI=1S/C12H18O5S/c1-9-4-6-10(7-5-9)18(15,16)17-8-11(13)12(2,3)14/h4-7,11,13-14H,8H2,1-3H3/t11-/m1/s1
InChIKeyQAAVLHVZKTUTCM-LLVKDONJSA-N
MW274.34 g/mol
LogP0.83
Rot. Bonds5

About [(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate

[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate (PubChem CID 11000254) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is [(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
PubChem CID11000254
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Name[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)C(C)(C)O)cc1
InChIInChI=1S/C12H18O5S/c1-9-4-6-10(7-5-9)18(15,16)17-8-11(13)12(2,3)14/h4-7,11,13-14H,8H2,1-3H3/t11-/m1/s1
InChIKeyQAAVLHVZKTUTCM-LLVKDONJSA-N
XLogP0.83
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5R)-2,3,4,4,5-pentahydroxy-6-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 87585712
(6,7-dihydroxy-3,7-dimethyloctyl) 4-methylbenzenesulfonate
CID 101457111
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(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
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
[(2S,3S)-3-[(3R)-3,4-dihydroxy-4-methylpentyl]-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10021322
[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
CID 11403090

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate (CID 11000254) is [(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)C(C)(C)O)cc1.
What is the InChIKey of [(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate?
The InChIKey is QAAVLHVZKTUTCM-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18O5S/c1-9-4-6-10(7-5-9)18(15,16)17-8-11(13)12(2,3)14/h4-7,11,13-14H,8H2,1-3H3/t11-/m1/s1.
What are the key properties of [(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate?
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate has a molecular weight of 274.34 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11000254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).