ethyl hydrogen sulfate

C2H6O4S — CID 6004

IUPACethyl hydrogen sulfate
SMILESCCOS(=O)(=O)O
InChIInChI=1S/C2H6O4S/c1-2-6-7(3,4)5/h2H2,1H3,(H,3,4,5)
InChIKeyKIWBPDUYBMNFTB-UHFFFAOYSA-N
MW126.13 g/mol
LogP-0.17
Rot. Bonds2

About ethyl hydrogen sulfate

ethyl hydrogen sulfate (PubChem CID 6004) has the molecular formula C2H6O4S and a molecular weight of 126.13 g/mol. Its IUPAC name is ethyl hydrogen sulfate.

Molecular Properties

Compound Nameethyl hydrogen sulfate
PubChem CID6004
Molecular FormulaC2H6O4S
Molecular Weight126.13 g/mol
Exact Mass126.00
IUPAC Nameethyl hydrogen sulfate
SMILESCCOS(=O)(=O)O
InChIInChI=1S/C2H6O4S/c1-2-6-7(3,4)5/h2H2,1H3,(H,3,4,5)
InChIKeyKIWBPDUYBMNFTB-UHFFFAOYSA-N
XLogP-0.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.13
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl hydrogen sulfate?
The IUPAC name of ethyl hydrogen sulfate (CID 6004) is ethyl hydrogen sulfate.
What is the SMILES notation for ethyl hydrogen sulfate?
The canonical SMILES for ethyl hydrogen sulfate is CCOS(=O)(=O)O.
What is the InChIKey of ethyl hydrogen sulfate?
The InChIKey is KIWBPDUYBMNFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O4S/c1-2-6-7(3,4)5/h2H2,1H3,(H,3,4,5).
What are the key properties of ethyl hydrogen sulfate?
ethyl hydrogen sulfate has a molecular weight of 126.13 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hydrogen sulfate is sourced from PubChem (CID 6004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).