[(2R)-1-hydroxy-3-phenoxypropan-2-yl] hydrogen sulfate

C9H12O6S — CID 162928579

IUPAC[(2R)-1-hydroxy-3-phenoxypropan-2-yl] hydrogen sulfate
SMILESO=S(=O)(O)O[C@H](CO)COc1ccccc1
InChIInChI=1S/C9H12O6S/c10-6-9(15-16(11,12)13)7-14-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,11,12,13)/t9-/m1/s1
InChIKeyRAUPINUSVUDZHP-SECBINFHSA-N
MW248.26 g/mol
LogP0.25
Rot. Bonds6

About [(2R)-1-hydroxy-3-phenoxypropan-2-yl] hydrogen sulfate

[(2R)-1-hydroxy-3-phenoxypropan-2-yl] hydrogen sulfate (PubChem CID 162928579) has the molecular formula C9H12O6S and a molecular weight of 248.26 g/mol. Its IUPAC name is [(2R)-1-hydroxy-3-phenoxypropan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R)-1-hydroxy-3-phenoxypropan-2-yl] hydrogen sulfate
PubChem CID162928579
Molecular FormulaC9H12O6S
Molecular Weight248.26 g/mol
Exact Mass248.04
IUPAC Name[(2R)-1-hydroxy-3-phenoxypropan-2-yl] hydrogen sulfate
SMILESO=S(=O)(O)O[C@H](CO)COc1ccccc1
InChIInChI=1S/C9H12O6S/c10-6-9(15-16(11,12)13)7-14-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,11,12,13)/t9-/m1/s1
InChIKeyRAUPINUSVUDZHP-SECBINFHSA-N
XLogP0.25
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-2-phenoxyethanesulfonic acid
CID 87253852
2-hydroxy-3-phenoxypropane-1-sulfonic acid
CID 10149155
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
(1-methoxy-3-phenoxypropan-2-yl) propane-1-sulfonate
CID 54119319
actinium;3-phenoxypropane-1,2-diol
CID 22981458
3-[3-[3-(1,3-diphenoxypropan-2-yloxy)-2-(1,3-diphenoxypropan-2-yloxymethyl)propoxy]-2-[[3-(1,3-diphenoxypropan-2-yloxy)-2-(1,3-diphenoxypropan-2-yloxymethyl)propoxy]methyl]propoxy]-2-[[3-[3-(1,3-diphenoxypropan-2-yloxy)-2-(1,3-diphenoxypropan-2-yloxymethyl)propoxy]-2-[[3-(1,3-diphenoxypropan-2-yloxy)-2-(1,3-diphenoxypropan-2-yloxymethyl)propoxy]methyl]propoxy]methyl]propan-1-ol
CID 101206385
2-hydroxy-3-phenoxypropanoic acid
CID 67592895
(1-methoxy-3-phenoxypropan-2-yl) dihydrogen phosphate
CID 21023120
2,3-bis(4-methylphenoxy)propan-1-ol
CID 3031029
3-methyl-2-(phenoxymethyl)butan-1-ol
CID 15214280
2-[1-[1-[1-[1-[1-(benzenesulfonyl)-3-phenoxypropan-2-yl]oxy-3-phenoxypropan-2-yl]oxy-3-phenoxypropan-2-yl]oxy-3-phenoxypropan-2-yl]oxy-3-phenoxypropan-2-yl]oxyethanol
CID 154599773

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-hydroxy-3-phenoxypropan-2-yl] hydrogen sulfate?
The IUPAC name of [(2R)-1-hydroxy-3-phenoxypropan-2-yl] hydrogen sulfate (CID 162928579) is [(2R)-1-hydroxy-3-phenoxypropan-2-yl] hydrogen sulfate.
What is the SMILES notation for [(2R)-1-hydroxy-3-phenoxypropan-2-yl] hydrogen sulfate?
The canonical SMILES for [(2R)-1-hydroxy-3-phenoxypropan-2-yl] hydrogen sulfate is O=S(=O)(O)O[C@H](CO)COc1ccccc1.
What is the InChIKey of [(2R)-1-hydroxy-3-phenoxypropan-2-yl] hydrogen sulfate?
The InChIKey is RAUPINUSVUDZHP-SECBINFHSA-N. The full InChI is InChI=1S/C9H12O6S/c10-6-9(15-16(11,12)13)7-14-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,11,12,13)/t9-/m1/s1.
What are the key properties of [(2R)-1-hydroxy-3-phenoxypropan-2-yl] hydrogen sulfate?
[(2R)-1-hydroxy-3-phenoxypropan-2-yl] hydrogen sulfate has a molecular weight of 248.26 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-hydroxy-3-phenoxypropan-2-yl] hydrogen sulfate is sourced from PubChem (CID 162928579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).