propane sulfate

C3H8O4S-2 — CID 22035019

IUPACpropane sulfate
SMILESCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/C3H8.H2O4S/c1-3-2;1-5(2,3)4/h3H2,1-2H3;(H2,1,2,3,4)/p-2
InChIKeyMNSQHAJNUHHTLE-UHFFFAOYSA-L
MW140.16 g/mol
LogP0.08
Rot. Bonds

About propane sulfate

propane sulfate (PubChem CID 22035019) has the molecular formula C3H8O4S-2 and a molecular weight of 140.16 g/mol. Its IUPAC name is propane sulfate.

Molecular Properties

Compound Namepropane sulfate
PubChem CID22035019
Molecular FormulaC3H8O4S-2
Molecular Weight140.16 g/mol
Exact Mass140.02
IUPAC Namepropane sulfate
SMILESCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/C3H8.H2O4S/c1-3-2;1-5(2,3)4/h3H2,1-2H3;(H2,1,2,3,4)/p-2
InChIKeyMNSQHAJNUHHTLE-UHFFFAOYSA-L
XLogP0.08
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.16
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propane sulfate?
The IUPAC name of propane sulfate (CID 22035019) is propane sulfate.
What is the SMILES notation for propane sulfate?
The canonical SMILES for propane sulfate is CCC.O=S(=O)([O-])[O-].
What is the InChIKey of propane sulfate?
The InChIKey is MNSQHAJNUHHTLE-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H8.H2O4S/c1-3-2;1-5(2,3)4/h3H2,1-2H3;(H2,1,2,3,4)/p-2.
What are the key properties of propane sulfate?
propane sulfate has a molecular weight of 140.16 g/mol, XLogP of 0.08, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propane sulfate is sourced from PubChem (CID 22035019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).