ethyl propanoate;methanesulfonic acid

C6H14O5S — CID 159764839

IUPACethyl propanoate;methanesulfonic acid
SMILESCCOC(=O)CC.CS(=O)(=O)O
InChIInChI=1S/C5H10O2.CH4O3S/c1-3-5(6)7-4-2;1-5(2,3)4/h3-4H2,1-2H3;1H3,(H,2,3,4)
InChIKeyNFJCJDBKSWBKGU-UHFFFAOYSA-N
MW198.24 g/mol
LogP0.46
Rot. Bonds2

About ethyl propanoate;methanesulfonic acid

ethyl propanoate;methanesulfonic acid (PubChem CID 159764839) has the molecular formula C6H14O5S and a molecular weight of 198.24 g/mol. Its IUPAC name is ethyl propanoate;methanesulfonic acid.

Molecular Properties

Compound Nameethyl propanoate;methanesulfonic acid
PubChem CID159764839
Molecular FormulaC6H14O5S
Molecular Weight198.24 g/mol
Exact Mass198.06
IUPAC Nameethyl propanoate;methanesulfonic acid
SMILESCCOC(=O)CC.CS(=O)(=O)O
InChIInChI=1S/C5H10O2.CH4O3S/c1-3-5(6)7-4-2;1-5(2,3)4/h3-4H2,1-2H3;1H3,(H,2,3,4)
InChIKeyNFJCJDBKSWBKGU-UHFFFAOYSA-N
XLogP0.46
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl propanoate;titanium(4+);tetrachloride
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calcium;ethyl propanoate;hydride
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ethyl propanoate;tin(2+);dichloride
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(2-ethoxy-2-oxoethyl) propanoate
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CID 159309203
N-ethylpropanamide;ethyl propanoate
CID 90984827
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diethyl propanedioate;ethane
CID 123991095

Frequently Asked Questions

What is the IUPAC name of ethyl propanoate;methanesulfonic acid?
The IUPAC name of ethyl propanoate;methanesulfonic acid (CID 159764839) is ethyl propanoate;methanesulfonic acid.
What is the SMILES notation for ethyl propanoate;methanesulfonic acid?
The canonical SMILES for ethyl propanoate;methanesulfonic acid is CCOC(=O)CC.CS(=O)(=O)O.
What is the InChIKey of ethyl propanoate;methanesulfonic acid?
The InChIKey is NFJCJDBKSWBKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.CH4O3S/c1-3-5(6)7-4-2;1-5(2,3)4/h3-4H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of ethyl propanoate;methanesulfonic acid?
ethyl propanoate;methanesulfonic acid has a molecular weight of 198.24 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl propanoate;methanesulfonic acid is sourced from PubChem (CID 159764839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).