1,2-diphenylethoxy hydrogen sulfate

C14H14O5S — CID 135012172

IUPAC1,2-diphenylethoxy hydrogen sulfate
SMILESO=S(=O)(O)OOC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C14H14O5S/c15-20(16,17)19-18-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,15,16,17)
InChIKeyMKVDJXMKHQSNJF-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.72
Rot. Bonds6

About 1,2-diphenylethoxy hydrogen sulfate

1,2-diphenylethoxy hydrogen sulfate (PubChem CID 135012172) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is 1,2-diphenylethoxy hydrogen sulfate.

Molecular Properties

Compound Name1,2-diphenylethoxy hydrogen sulfate
PubChem CID135012172
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name1,2-diphenylethoxy hydrogen sulfate
SMILESO=S(=O)(O)OOC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C14H14O5S/c15-20(16,17)19-18-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,15,16,17)
InChIKeyMKVDJXMKHQSNJF-UHFFFAOYSA-N
XLogP2.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(1,2-diphenylethyl) hydrogen phosphate
CID 175237263
1,2-diphenylethoxy(hydroxymethyl)phosphinic acid
CID 87705885
bis(1,2-diphenylethoxy)-oxophosphanium
CID 57192035
1,4-bis(1,2-diphenylethoxy)benzene
CID 67207918
3,4-diphenylbutyl methanesulfonate
CID 10063639
methanesulfonic acid;1-phenylpropan-2-amine
CID 173025540
methanesulfonic acid;(2S)-1-phenylpropan-2-amine
CID 87182702
1-phenylbut-3-enyl hydrogen sulfate
CID 87479107
1-phenylpropyl 2-phenylacetate
CID 59360641
(1R)-1,2-diphenylethanol
CID 1379022
2-(1,2-diphenylethoxycarbonyl)-4-methylpentanoic acid
CID 70637765
3-(1,2-diphenylethylamino)propane-1-sulfonic acid
CID 15086169

Frequently Asked Questions

What is the IUPAC name of 1,2-diphenylethoxy hydrogen sulfate?
The IUPAC name of 1,2-diphenylethoxy hydrogen sulfate (CID 135012172) is 1,2-diphenylethoxy hydrogen sulfate.
What is the SMILES notation for 1,2-diphenylethoxy hydrogen sulfate?
The canonical SMILES for 1,2-diphenylethoxy hydrogen sulfate is O=S(=O)(O)OOC(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1,2-diphenylethoxy hydrogen sulfate?
The InChIKey is MKVDJXMKHQSNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S/c15-20(16,17)19-18-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,15,16,17).
What are the key properties of 1,2-diphenylethoxy hydrogen sulfate?
1,2-diphenylethoxy hydrogen sulfate has a molecular weight of 294.33 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenylethoxy hydrogen sulfate is sourced from PubChem (CID 135012172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).