[3-(1,2-dihydroxyethyl)-2-formylphenyl] hydrogen sulfate

C9H10O7S — CID 87271391

IUPAC[3-(1,2-dihydroxyethyl)-2-formylphenyl] hydrogen sulfate
SMILESO=Cc1c(OS(=O)(=O)O)cccc1C(O)CO
InChIInChI=1S/C9H10O7S/c10-4-7-6(8(12)5-11)2-1-3-9(7)16-17(13,14)15/h1-4,8,11-12H,5H2,(H,13,14,15)
InChIKeyFCJJIEHWFXNWFO-UHFFFAOYSA-N
MW262.24 g/mol
LogP-0.29
Rot. Bonds5

About [3-(1,2-dihydroxyethyl)-2-formylphenyl] hydrogen sulfate

[3-(1,2-dihydroxyethyl)-2-formylphenyl] hydrogen sulfate (PubChem CID 87271391) has the molecular formula C9H10O7S and a molecular weight of 262.24 g/mol. Its IUPAC name is [3-(1,2-dihydroxyethyl)-2-formylphenyl] hydrogen sulfate.

Molecular Properties

Compound Name[3-(1,2-dihydroxyethyl)-2-formylphenyl] hydrogen sulfate
PubChem CID87271391
Molecular FormulaC9H10O7S
Molecular Weight262.24 g/mol
Exact Mass262.01
IUPAC Name[3-(1,2-dihydroxyethyl)-2-formylphenyl] hydrogen sulfate
SMILESO=Cc1c(OS(=O)(=O)O)cccc1C(O)CO
InChIInChI=1S/C9H10O7S/c10-4-7-6(8(12)5-11)2-1-3-9(7)16-17(13,14)15/h1-4,8,11-12H,5H2,(H,13,14,15)
InChIKeyFCJJIEHWFXNWFO-UHFFFAOYSA-N
XLogP-0.29
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1,2-dihydroxyethyl)-2-formylphenyl] hydrogen sulfate?
The IUPAC name of [3-(1,2-dihydroxyethyl)-2-formylphenyl] hydrogen sulfate (CID 87271391) is [3-(1,2-dihydroxyethyl)-2-formylphenyl] hydrogen sulfate.
What is the SMILES notation for [3-(1,2-dihydroxyethyl)-2-formylphenyl] hydrogen sulfate?
The canonical SMILES for [3-(1,2-dihydroxyethyl)-2-formylphenyl] hydrogen sulfate is O=Cc1c(OS(=O)(=O)O)cccc1C(O)CO.
What is the InChIKey of [3-(1,2-dihydroxyethyl)-2-formylphenyl] hydrogen sulfate?
The InChIKey is FCJJIEHWFXNWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O7S/c10-4-7-6(8(12)5-11)2-1-3-9(7)16-17(13,14)15/h1-4,8,11-12H,5H2,(H,13,14,15).
What are the key properties of [3-(1,2-dihydroxyethyl)-2-formylphenyl] hydrogen sulfate?
[3-(1,2-dihydroxyethyl)-2-formylphenyl] hydrogen sulfate has a molecular weight of 262.24 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,2-dihydroxyethyl)-2-formylphenyl] hydrogen sulfate is sourced from PubChem (CID 87271391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).