2-(3-methoxybutan-2-yloxy)ethyl hydrogen sulfate

C7H16O6S — CID 155771758

IUPAC2-(3-methoxybutan-2-yloxy)ethyl hydrogen sulfate
SMILESCOC(C)C(C)OCCOS(=O)(=O)O
InChIInChI=1S/C7H16O6S/c1-6(11-3)7(2)12-4-5-13-14(8,9)10/h6-7H,4-5H2,1-3H3,(H,8,9,10)
InChIKeyTVBAYJKHAMSVNN-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.25
Rot. Bonds7

About 2-(3-methoxybutan-2-yloxy)ethyl hydrogen sulfate

2-(3-methoxybutan-2-yloxy)ethyl hydrogen sulfate (PubChem CID 155771758) has the molecular formula C7H16O6S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-(3-methoxybutan-2-yloxy)ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-(3-methoxybutan-2-yloxy)ethyl hydrogen sulfate
PubChem CID155771758
Molecular FormulaC7H16O6S
Molecular Weight228.27 g/mol
Exact Mass228.07
IUPAC Name2-(3-methoxybutan-2-yloxy)ethyl hydrogen sulfate
SMILESCOC(C)C(C)OCCOS(=O)(=O)O
InChIInChI=1S/C7H16O6S/c1-6(11-3)7(2)12-4-5-13-14(8,9)10/h6-7H,4-5H2,1-3H3,(H,8,9,10)
InChIKeyTVBAYJKHAMSVNN-UHFFFAOYSA-N
XLogP0.25
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxybutan-2-yloxy)ethyl hydrogen sulfate?
The IUPAC name of 2-(3-methoxybutan-2-yloxy)ethyl hydrogen sulfate (CID 155771758) is 2-(3-methoxybutan-2-yloxy)ethyl hydrogen sulfate.
What is the SMILES notation for 2-(3-methoxybutan-2-yloxy)ethyl hydrogen sulfate?
The canonical SMILES for 2-(3-methoxybutan-2-yloxy)ethyl hydrogen sulfate is COC(C)C(C)OCCOS(=O)(=O)O.
What is the InChIKey of 2-(3-methoxybutan-2-yloxy)ethyl hydrogen sulfate?
The InChIKey is TVBAYJKHAMSVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O6S/c1-6(11-3)7(2)12-4-5-13-14(8,9)10/h6-7H,4-5H2,1-3H3,(H,8,9,10).
What are the key properties of 2-(3-methoxybutan-2-yloxy)ethyl hydrogen sulfate?
2-(3-methoxybutan-2-yloxy)ethyl hydrogen sulfate has a molecular weight of 228.27 g/mol, XLogP of 0.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxybutan-2-yloxy)ethyl hydrogen sulfate is sourced from PubChem (CID 155771758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).