ethyl propane-1-sulfonate;N-methylmethanamine

C7H19NO3S — CID 87529214

IUPACethyl propane-1-sulfonate;N-methylmethanamine
SMILESCCCS(=O)(=O)OCC.CNC
InChIInChI=1S/C5H12O3S.C2H7N/c1-3-5-9(6,7)8-4-2;1-3-2/h3-5H2,1-2H3;3H,1-2H3
InChIKeyUBIHPSMNVMWAKG-UHFFFAOYSA-N
MW197.30 g/mol
LogP0.60
Rot. Bonds4

About ethyl propane-1-sulfonate;N-methylmethanamine

ethyl propane-1-sulfonate;N-methylmethanamine (PubChem CID 87529214) has the molecular formula C7H19NO3S and a molecular weight of 197.30 g/mol. Its IUPAC name is ethyl propane-1-sulfonate;N-methylmethanamine.

Molecular Properties

Compound Nameethyl propane-1-sulfonate;N-methylmethanamine
PubChem CID87529214
Molecular FormulaC7H19NO3S
Molecular Weight197.30 g/mol
Exact Mass197.11
IUPAC Nameethyl propane-1-sulfonate;N-methylmethanamine
SMILESCCCS(=O)(=O)OCC.CNC
InChIInChI=1S/C5H12O3S.C2H7N/c1-3-5-9(6,7)8-4-2;1-3-2/h3-5H2,1-2H3;3H,1-2H3
InChIKeyUBIHPSMNVMWAKG-UHFFFAOYSA-N
XLogP0.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl propane-1-sulfonate;N-methylmethanamine?
The IUPAC name of ethyl propane-1-sulfonate;N-methylmethanamine (CID 87529214) is ethyl propane-1-sulfonate;N-methylmethanamine.
What is the SMILES notation for ethyl propane-1-sulfonate;N-methylmethanamine?
The canonical SMILES for ethyl propane-1-sulfonate;N-methylmethanamine is CCCS(=O)(=O)OCC.CNC.
What is the InChIKey of ethyl propane-1-sulfonate;N-methylmethanamine?
The InChIKey is UBIHPSMNVMWAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S.C2H7N/c1-3-5-9(6,7)8-4-2;1-3-2/h3-5H2,1-2H3;3H,1-2H3.
What are the key properties of ethyl propane-1-sulfonate;N-methylmethanamine?
ethyl propane-1-sulfonate;N-methylmethanamine has a molecular weight of 197.30 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl propane-1-sulfonate;N-methylmethanamine is sourced from PubChem (CID 87529214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).