methanesulfonate;propanoate

C4H8O5S-2 — CID 20534691

IUPACmethanesulfonate;propanoate
SMILESCCC(=O)[O-].CS(=O)(=O)[O-]
InChIInChI=1S/C3H6O2.CH4O3S/c1-2-3(4)5;1-5(2,3)4/h2H2,1H3,(H,4,5);1H3,(H,2,3,4)/p-2
InChIKeyUANOJLOYSTZABR-UHFFFAOYSA-L
MW168.17 g/mol
LogP-1.69
Rot. Bonds1

About methanesulfonate;propanoate

methanesulfonate;propanoate (PubChem CID 20534691) has the molecular formula C4H8O5S-2 and a molecular weight of 168.17 g/mol. Its IUPAC name is methanesulfonate;propanoate.

Molecular Properties

Compound Namemethanesulfonate;propanoate
PubChem CID20534691
Molecular FormulaC4H8O5S-2
Molecular Weight168.17 g/mol
Exact Mass168.01
IUPAC Namemethanesulfonate;propanoate
SMILESCCC(=O)[O-].CS(=O)(=O)[O-]
InChIInChI=1S/C3H6O2.CH4O3S/c1-2-3(4)5;1-5(2,3)4/h2H2,1H3,(H,4,5);1H3,(H,2,3,4)/p-2
InChIKeyUANOJLOYSTZABR-UHFFFAOYSA-L
XLogP-1.69
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 5-1.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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propanoate;hydrate
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propanoate;uranium(4+)
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propanoate;rubidium(1+)
CID 23716263
CID 57352970
CID 57352970
copper(1+);propanoate
CID 22149607
europium(2+);propanoate
CID 88778777
indium(1+);propanoate
CID 101213769
trisodium;propanoate
CID 86625665
bis(cobalt(2+));propanoate;diacetate
CID 173406713
antimony(3+);propanoate;diacetate
CID 23464193
magnesium;zinc;propanoate
CID 22462046

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;propanoate?
The IUPAC name of methanesulfonate;propanoate (CID 20534691) is methanesulfonate;propanoate.
What is the SMILES notation for methanesulfonate;propanoate?
The canonical SMILES for methanesulfonate;propanoate is CCC(=O)[O-].CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;propanoate?
The InChIKey is UANOJLOYSTZABR-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H6O2.CH4O3S/c1-2-3(4)5;1-5(2,3)4/h2H2,1H3,(H,4,5);1H3,(H,2,3,4)/p-2.
What are the key properties of methanesulfonate;propanoate?
methanesulfonate;propanoate has a molecular weight of 168.17 g/mol, XLogP of -1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;propanoate is sourced from PubChem (CID 20534691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).