[(2R)-2-(2,4-difluorophenyl)-2,3-dihydroxypropyl] benzenesulfonate

C15H14F2O5S — CID 166174414

IUPAC[(2R)-2-(2,4-difluorophenyl)-2,3-dihydroxypropyl] benzenesulfonate
SMILESO=S(=O)(OC[C@](O)(CO)c1ccc(F)cc1F)c1ccccc1
InChIInChI=1S/C15H14F2O5S/c16-11-6-7-13(14(17)8-11)15(19,9-18)10-22-23(20,21)12-4-2-1-3-5-12/h1-8,18-19H,9-10H2/t15-/m1/s1
InChIKeyFLVPSLGTILTSHT-OAHLLOKOSA-N
MW344.33 g/mol
LogP1.55
Rot. Bonds6

About [(2R)-2-(2,4-difluorophenyl)-2,3-dihydroxypropyl] benzenesulfonate

[(2R)-2-(2,4-difluorophenyl)-2,3-dihydroxypropyl] benzenesulfonate (PubChem CID 166174414) has the molecular formula C15H14F2O5S and a molecular weight of 344.33 g/mol. Its IUPAC name is [(2R)-2-(2,4-difluorophenyl)-2,3-dihydroxypropyl] benzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-(2,4-difluorophenyl)-2,3-dihydroxypropyl] benzenesulfonate
PubChem CID166174414
Molecular FormulaC15H14F2O5S
Molecular Weight344.33 g/mol
Exact Mass344.05
IUPAC Name[(2R)-2-(2,4-difluorophenyl)-2,3-dihydroxypropyl] benzenesulfonate
SMILESO=S(=O)(OC[C@](O)(CO)c1ccc(F)cc1F)c1ccccc1
InChIInChI=1S/C15H14F2O5S/c16-11-6-7-13(14(17)8-11)15(19,9-18)10-22-23(20,21)12-4-2-1-3-5-12/h1-8,18-19H,9-10H2/t15-/m1/s1
InChIKeyFLVPSLGTILTSHT-OAHLLOKOSA-N
XLogP1.55
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.55
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-(2,4-difluorophenyl)-2,3-dihydroxypropyl] benzenesulfonate?
The IUPAC name of [(2R)-2-(2,4-difluorophenyl)-2,3-dihydroxypropyl] benzenesulfonate (CID 166174414) is [(2R)-2-(2,4-difluorophenyl)-2,3-dihydroxypropyl] benzenesulfonate.
What is the SMILES notation for [(2R)-2-(2,4-difluorophenyl)-2,3-dihydroxypropyl] benzenesulfonate?
The canonical SMILES for [(2R)-2-(2,4-difluorophenyl)-2,3-dihydroxypropyl] benzenesulfonate is O=S(=O)(OC[C@](O)(CO)c1ccc(F)cc1F)c1ccccc1.
What is the InChIKey of [(2R)-2-(2,4-difluorophenyl)-2,3-dihydroxypropyl] benzenesulfonate?
The InChIKey is FLVPSLGTILTSHT-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H14F2O5S/c16-11-6-7-13(14(17)8-11)15(19,9-18)10-22-23(20,21)12-4-2-1-3-5-12/h1-8,18-19H,9-10H2/t15-/m1/s1.
What are the key properties of [(2R)-2-(2,4-difluorophenyl)-2,3-dihydroxypropyl] benzenesulfonate?
[(2R)-2-(2,4-difluorophenyl)-2,3-dihydroxypropyl] benzenesulfonate has a molecular weight of 344.33 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2,4-difluorophenyl)-2,3-dihydroxypropyl] benzenesulfonate is sourced from PubChem (CID 166174414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).