dimethyl propanedioate;methanesulfonic acid

C6H12O7S — CID 172769091

IUPACdimethyl propanedioate;methanesulfonic acid
SMILESCOC(=O)CC(=O)OC.CS(=O)(=O)O
InChIInChI=1S/C5H8O4.CH4O3S/c1-8-4(6)3-5(7)9-2;1-5(2,3)4/h3H2,1-2H3;1H3,(H,2,3,4)
InChIKeyMSCIGVUOEXYKIV-UHFFFAOYSA-N
MW228.22 g/mol
LogP-0.77
Rot. Bonds2

About dimethyl propanedioate;methanesulfonic acid

dimethyl propanedioate;methanesulfonic acid (PubChem CID 172769091) has the molecular formula C6H12O7S and a molecular weight of 228.22 g/mol. Its IUPAC name is dimethyl propanedioate;methanesulfonic acid.

Molecular Properties

Compound Namedimethyl propanedioate;methanesulfonic acid
PubChem CID172769091
Molecular FormulaC6H12O7S
Molecular Weight228.22 g/mol
Exact Mass228.03
IUPAC Namedimethyl propanedioate;methanesulfonic acid
SMILESCOC(=O)CC(=O)OC.CS(=O)(=O)O
InChIInChI=1S/C5H8O4.CH4O3S/c1-8-4(6)3-5(7)9-2;1-5(2,3)4/h3H2,1-2H3;1H3,(H,2,3,4)
InChIKeyMSCIGVUOEXYKIV-UHFFFAOYSA-N
XLogP-0.77
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl propanedioate;methanesulfonic acid?
The IUPAC name of dimethyl propanedioate;methanesulfonic acid (CID 172769091) is dimethyl propanedioate;methanesulfonic acid.
What is the SMILES notation for dimethyl propanedioate;methanesulfonic acid?
The canonical SMILES for dimethyl propanedioate;methanesulfonic acid is COC(=O)CC(=O)OC.CS(=O)(=O)O.
What is the InChIKey of dimethyl propanedioate;methanesulfonic acid?
The InChIKey is MSCIGVUOEXYKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4.CH4O3S/c1-8-4(6)3-5(7)9-2;1-5(2,3)4/h3H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of dimethyl propanedioate;methanesulfonic acid?
dimethyl propanedioate;methanesulfonic acid has a molecular weight of 228.22 g/mol, XLogP of -0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl propanedioate;methanesulfonic acid is sourced from PubChem (CID 172769091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).