[(2R)-2,3-dihydroxy-2-methylpropyl] benzenesulfonate

C10H14O5S — CID 166174479

IUPAC[(2R)-2,3-dihydroxy-2-methylpropyl] benzenesulfonate
SMILESC[C@@](O)(CO)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H14O5S/c1-10(12,7-11)8-15-16(13,14)9-5-3-2-4-6-9/h2-6,11-12H,7-8H2,1H3/t10-/m1/s1
InChIKeyJJWSJZUXRARZMT-SNVBAGLBSA-N
MW246.28 g/mol
LogP0.14
Rot. Bonds5

About [(2R)-2,3-dihydroxy-2-methylpropyl] benzenesulfonate

[(2R)-2,3-dihydroxy-2-methylpropyl] benzenesulfonate (PubChem CID 166174479) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is [(2R)-2,3-dihydroxy-2-methylpropyl] benzenesulfonate.

Molecular Properties

Compound Name[(2R)-2,3-dihydroxy-2-methylpropyl] benzenesulfonate
PubChem CID166174479
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name[(2R)-2,3-dihydroxy-2-methylpropyl] benzenesulfonate
SMILESC[C@@](O)(CO)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H14O5S/c1-10(12,7-11)8-15-16(13,14)9-5-3-2-4-6-9/h2-6,11-12H,7-8H2,1H3/t10-/m1/s1
InChIKeyJJWSJZUXRARZMT-SNVBAGLBSA-N
XLogP0.14
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 50.14
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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Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydroxy-2-methylpropyl] benzenesulfonate?
The IUPAC name of [(2R)-2,3-dihydroxy-2-methylpropyl] benzenesulfonate (CID 166174479) is [(2R)-2,3-dihydroxy-2-methylpropyl] benzenesulfonate.
What is the SMILES notation for [(2R)-2,3-dihydroxy-2-methylpropyl] benzenesulfonate?
The canonical SMILES for [(2R)-2,3-dihydroxy-2-methylpropyl] benzenesulfonate is C[C@@](O)(CO)COS(=O)(=O)c1ccccc1.
What is the InChIKey of [(2R)-2,3-dihydroxy-2-methylpropyl] benzenesulfonate?
The InChIKey is JJWSJZUXRARZMT-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H14O5S/c1-10(12,7-11)8-15-16(13,14)9-5-3-2-4-6-9/h2-6,11-12H,7-8H2,1H3/t10-/m1/s1.
What are the key properties of [(2R)-2,3-dihydroxy-2-methylpropyl] benzenesulfonate?
[(2R)-2,3-dihydroxy-2-methylpropyl] benzenesulfonate has a molecular weight of 246.28 g/mol, XLogP of 0.14, 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-2-methylpropyl] benzenesulfonate is sourced from PubChem (CID 166174479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).