ethoxymethyl hydrogen sulfate

C3H8O5S — CID 87959816

IUPACethoxymethyl hydrogen sulfate
SMILESCCOCOS(=O)(=O)O
InChIInChI=1S/C3H8O5S/c1-2-7-3-8-9(4,5)6/h2-3H2,1H3,(H,4,5,6)
InChIKeyWNSKDSPPJMTDLR-UHFFFAOYSA-N
MW156.16 g/mol
LogP-0.20
Rot. Bonds4

About ethoxymethyl hydrogen sulfate

ethoxymethyl hydrogen sulfate (PubChem CID 87959816) has the molecular formula C3H8O5S and a molecular weight of 156.16 g/mol. Its IUPAC name is ethoxymethyl hydrogen sulfate.

Molecular Properties

Compound Nameethoxymethyl hydrogen sulfate
PubChem CID87959816
Molecular FormulaC3H8O5S
Molecular Weight156.16 g/mol
Exact Mass156.01
IUPAC Nameethoxymethyl hydrogen sulfate
SMILESCCOCOS(=O)(=O)O
InChIInChI=1S/C3H8O5S/c1-2-7-3-8-9(4,5)6/h2-3H2,1H3,(H,4,5,6)
InChIKeyWNSKDSPPJMTDLR-UHFFFAOYSA-N
XLogP-0.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

ethyl hydrogen sulfate
CID 6004
ethane-1,2-diol;ethoxyethane;ethyl hydrogen sulfate
CID 87749122
butyl hydrogen sulfate;ethoxyethane
CID 89261917
CID 173432224
CID 173432224
sodium;ethyl hydrogen sulfate;hydride;sulfuric acid
CID 174986471
CID 175068530
CID 175068530
ethyl hydrogen sulfate;sulfur dioxide
CID 87878952
2,2,2-trifluoroethoxymethyl hydrogen sulfate
CID 118676469
ethoxyethane;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;propyl hydrogen sulfate
CID 87747917
4-(3-ethoxypropylamino)butyl hydrogen sulfate
CID 153323851
sodium;azane;dodecyl hydrogen sulfate;ethoxyethane;hydride
CID 173357441
ethane-1,2-diol;ethene;ethoxyethane;2-methylpropyl hydrogen sulfate
CID 173150876

Frequently Asked Questions

What is the IUPAC name of ethoxymethyl hydrogen sulfate?
The IUPAC name of ethoxymethyl hydrogen sulfate (CID 87959816) is ethoxymethyl hydrogen sulfate.
What is the SMILES notation for ethoxymethyl hydrogen sulfate?
The canonical SMILES for ethoxymethyl hydrogen sulfate is CCOCOS(=O)(=O)O.
What is the InChIKey of ethoxymethyl hydrogen sulfate?
The InChIKey is WNSKDSPPJMTDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O5S/c1-2-7-3-8-9(4,5)6/h2-3H2,1H3,(H,4,5,6).
What are the key properties of ethoxymethyl hydrogen sulfate?
ethoxymethyl hydrogen sulfate has a molecular weight of 156.16 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxymethyl hydrogen sulfate is sourced from PubChem (CID 87959816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).