cyclopropylmethyl hydrogen sulfate

C4H8O4S — CID 154351350

IUPACcyclopropylmethyl hydrogen sulfate
SMILESO=S(=O)(O)OCC1CC1
InChIInChI=1S/C4H8O4S/c5-9(6,7)8-3-4-1-2-4/h4H,1-3H2,(H,5,6,7)
InChIKeyKMYYVENWAQVQLP-UHFFFAOYSA-N
MW152.17 g/mol
LogP0.22
Rot. Bonds3

About cyclopropylmethyl hydrogen sulfate

cyclopropylmethyl hydrogen sulfate (PubChem CID 154351350) has the molecular formula C4H8O4S and a molecular weight of 152.17 g/mol. Its IUPAC name is cyclopropylmethyl hydrogen sulfate.

Molecular Properties

Compound Namecyclopropylmethyl hydrogen sulfate
PubChem CID154351350
Molecular FormulaC4H8O4S
Molecular Weight152.17 g/mol
Exact Mass152.01
IUPAC Namecyclopropylmethyl hydrogen sulfate
SMILESO=S(=O)(O)OCC1CC1
InChIInChI=1S/C4H8O4S/c5-9(6,7)8-3-4-1-2-4/h4H,1-3H2,(H,5,6,7)
InChIKeyKMYYVENWAQVQLP-UHFFFAOYSA-N
XLogP0.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 50.22
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 cyclopropylmethyl hydrogen sulfate?
The IUPAC name of cyclopropylmethyl hydrogen sulfate (CID 154351350) is cyclopropylmethyl hydrogen sulfate.
What is the SMILES notation for cyclopropylmethyl hydrogen sulfate?
The canonical SMILES for cyclopropylmethyl hydrogen sulfate is O=S(=O)(O)OCC1CC1.
What is the InChIKey of cyclopropylmethyl hydrogen sulfate?
The InChIKey is KMYYVENWAQVQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O4S/c5-9(6,7)8-3-4-1-2-4/h4H,1-3H2,(H,5,6,7).
What are the key properties of cyclopropylmethyl hydrogen sulfate?
cyclopropylmethyl hydrogen sulfate has a molecular weight of 152.17 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl hydrogen sulfate is sourced from PubChem (CID 154351350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).