methanesulfonic acid;1-methylpyrrolidin-2-one;hydrate

C6H15NO5S — CID 131725232

IUPACmethanesulfonic acid;1-methylpyrrolidin-2-one;hydrate
SMILESCN1CCCC1=O.CS(=O)(=O)O.O
InChIInChI=1S/C5H9NO.CH4O3S.H2O/c1-6-4-2-3-5(6)7;1-5(2,3)4;/h2-4H2,1H3;1H3,(H,2,3,4);1H2
InChIKeyQBJVQARWXHLJSK-UHFFFAOYSA-N
MW213.25 g/mol
LogP-1.08
Rot. Bonds

About methanesulfonic acid;1-methylpyrrolidin-2-one;hydrate

methanesulfonic acid;1-methylpyrrolidin-2-one;hydrate (PubChem CID 131725232) has the molecular formula C6H15NO5S and a molecular weight of 213.25 g/mol. Its IUPAC name is methanesulfonic acid;1-methylpyrrolidin-2-one;hydrate.

Molecular Properties

Compound Namemethanesulfonic acid;1-methylpyrrolidin-2-one;hydrate
PubChem CID131725232
Molecular FormulaC6H15NO5S
Molecular Weight213.25 g/mol
Exact Mass213.07
IUPAC Namemethanesulfonic acid;1-methylpyrrolidin-2-one;hydrate
SMILESCN1CCCC1=O.CS(=O)(=O)O.O
InChIInChI=1S/C5H9NO.CH4O3S.H2O/c1-6-4-2-3-5(6)7;1-5(2,3)4;/h2-4H2,1H3;1H3,(H,2,3,4);1H2
InChIKeyQBJVQARWXHLJSK-UHFFFAOYSA-N
XLogP-1.08
TPSA106.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 5-1.08
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 methanesulfonic acid;1-methylpyrrolidin-2-one;hydrate?
The IUPAC name of methanesulfonic acid;1-methylpyrrolidin-2-one;hydrate (CID 131725232) is methanesulfonic acid;1-methylpyrrolidin-2-one;hydrate.
What is the SMILES notation for methanesulfonic acid;1-methylpyrrolidin-2-one;hydrate?
The canonical SMILES for methanesulfonic acid;1-methylpyrrolidin-2-one;hydrate is CN1CCCC1=O.CS(=O)(=O)O.O.
What is the InChIKey of methanesulfonic acid;1-methylpyrrolidin-2-one;hydrate?
The InChIKey is QBJVQARWXHLJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.CH4O3S.H2O/c1-6-4-2-3-5(6)7;1-5(2,3)4;/h2-4H2,1H3;1H3,(H,2,3,4);1H2.
What are the key properties of methanesulfonic acid;1-methylpyrrolidin-2-one;hydrate?
methanesulfonic acid;1-methylpyrrolidin-2-one;hydrate has a molecular weight of 213.25 g/mol, XLogP of -1.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;1-methylpyrrolidin-2-one;hydrate is sourced from PubChem (CID 131725232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).