(2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate

C3H8O9S2 — CID 18459347

IUPAC(2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate
SMILESCC(O)(COS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C3H8O9S2/c1-3(4,12-14(8,9)10)2-11-13(5,6)7/h4H,2H2,1H3,(H,5,6,7)(H,8,9,10)
InChIKeyOYUUHJQOOHBZAL-UHFFFAOYSA-N
MW252.22 g/mol
LogP-1.67
Rot. Bonds5

About (2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate

(2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate (PubChem CID 18459347) has the molecular formula C3H8O9S2 and a molecular weight of 252.22 g/mol. Its IUPAC name is (2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate.

Molecular Properties

Compound Name(2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate
PubChem CID18459347
Molecular FormulaC3H8O9S2
Molecular Weight252.22 g/mol
Exact Mass251.96
IUPAC Name(2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate
SMILESCC(O)(COS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C3H8O9S2/c1-3(4,12-14(8,9)10)2-11-13(5,6)7/h4H,2H2,1H3,(H,5,6,7)(H,8,9,10)
InChIKeyOYUUHJQOOHBZAL-UHFFFAOYSA-N
XLogP-1.67
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 5-1.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxybutan-2-yl hydrogen sulfate;methanamine
CID 174633946
2-hydroxypropan-2-yl hydrogen sulfate
CID 57168677
2,2,4,4-tetramethylpentyl hydrogen sulfate
CID 121371300
azane;[3-(ethylamino)-2-hydroxy-2-methyl-3-oxopropyl] hydrogen sulfate
CID 175187655
(1,1,2,2-tetrahydroxy-2-sulfooxyethyl) hydrogen sulfate
CID 75593299
3,3-dimethylbutyl hydrogen sulfate
CID 22662185
[2-methyl-2-(2,2,3,3,3-pentafluoropropoxy)-3-sulfooxypropyl] hydrogen sulfate
CID 102271263
2,2-dihydroxyoctadecyl hydrogen sulfate
CID 175886358
[3-methyl-2-(sulfooxymethyl)-2-(trioxidanylmethyl)butyl] hydrogen sulfate
CID 155613493
(2,2-dichloro-3-sulfooxypropyl) sulfite
CID 118684556
ethyl hydrogen sulfate
CID 6004
2-fluorobutan-2-yl hydrogen sulfate
CID 87625275

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate?
The IUPAC name of (2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate (CID 18459347) is (2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate.
What is the SMILES notation for (2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate?
The canonical SMILES for (2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate is CC(O)(COS(=O)(=O)O)OS(=O)(=O)O.
What is the InChIKey of (2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate?
The InChIKey is OYUUHJQOOHBZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O9S2/c1-3(4,12-14(8,9)10)2-11-13(5,6)7/h4H,2H2,1H3,(H,5,6,7)(H,8,9,10).
What are the key properties of (2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate?
(2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate has a molecular weight of 252.22 g/mol, XLogP of -1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate is sourced from PubChem (CID 18459347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).