ethane-1,2-diol;3-sulfooxypropyl hydrogen sulfate

C5H14O10S2 — CID 129051064

IUPACethane-1,2-diol;3-sulfooxypropyl hydrogen sulfate
SMILESO=S(=O)(O)OCCCOS(=O)(=O)O.OCCO
InChIInChI=1S/C3H8O8S2.C2H6O2/c4-12(5,6)10-2-1-3-11-13(7,8)9;3-1-2-4/h1-3H2,(H,4,5,6)(H,7,8,9);3-4H,1-2H2
InChIKeyAVPYDOAKJHCBKQ-UHFFFAOYSA-N
MW298.29 g/mol
LogP-2.01
Rot. Bonds7

About ethane-1,2-diol;3-sulfooxypropyl hydrogen sulfate

ethane-1,2-diol;3-sulfooxypropyl hydrogen sulfate (PubChem CID 129051064) has the molecular formula C5H14O10S2 and a molecular weight of 298.29 g/mol. Its IUPAC name is ethane-1,2-diol;3-sulfooxypropyl hydrogen sulfate.

Molecular Properties

Compound Nameethane-1,2-diol;3-sulfooxypropyl hydrogen sulfate
PubChem CID129051064
Molecular FormulaC5H14O10S2
Molecular Weight298.29 g/mol
Exact Mass298.00
IUPAC Nameethane-1,2-diol;3-sulfooxypropyl hydrogen sulfate
SMILESO=S(=O)(O)OCCCOS(=O)(=O)O.OCCO
InChIInChI=1S/C3H8O8S2.C2H6O2/c4-12(5,6)10-2-1-3-11-13(7,8)9;3-1-2-4/h1-3H2,(H,4,5,6)(H,7,8,9);3-4H,1-2H2
InChIKeyAVPYDOAKJHCBKQ-UHFFFAOYSA-N
XLogP-2.01
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 5-2.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

16-hydroxyhexadecyl hydrogen sulfate
CID 57207940
3-sulfinooxypropyl hydrogen sulfate
CID 54529946
dodecyl hydrogen sulfate;ethane-1,2-diol;ethoxyethane
CID 88692322
butyl hydrogen sulfate;phosphane
CID 173112718
2-(2-hydroxyethoxy)ethyl hydrogen sulfate
CID 15300697
ethane-1,2-diol;ethene;ethoxyethane;nonyl hydrogen sulfate
CID 173151116
ethane-1,2-diol;ethene;ethoxyethane;nonyl hydrogen sulfate
CID 173151121
ethane-1,2-diol;ethene;ethoxyethane;hexyl hydrogen sulfate
CID 173151171
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
butyl hydrogen sulfate;hydrazine
CID 88762415
butyl hydrogen sulfate;heptane
CID 175360663
12-sulfanyldodecyl hydrogen sulfate
CID 118452917

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;3-sulfooxypropyl hydrogen sulfate?
The IUPAC name of ethane-1,2-diol;3-sulfooxypropyl hydrogen sulfate (CID 129051064) is ethane-1,2-diol;3-sulfooxypropyl hydrogen sulfate.
What is the SMILES notation for ethane-1,2-diol;3-sulfooxypropyl hydrogen sulfate?
The canonical SMILES for ethane-1,2-diol;3-sulfooxypropyl hydrogen sulfate is O=S(=O)(O)OCCCOS(=O)(=O)O.OCCO.
What is the InChIKey of ethane-1,2-diol;3-sulfooxypropyl hydrogen sulfate?
The InChIKey is AVPYDOAKJHCBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O8S2.C2H6O2/c4-12(5,6)10-2-1-3-11-13(7,8)9;3-1-2-4/h1-3H2,(H,4,5,6)(H,7,8,9);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;3-sulfooxypropyl hydrogen sulfate?
ethane-1,2-diol;3-sulfooxypropyl hydrogen sulfate has a molecular weight of 298.29 g/mol, XLogP of -2.01, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;3-sulfooxypropyl hydrogen sulfate is sourced from PubChem (CID 129051064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).