acetamide;acetylene;3-oxo-3-propoxypropane-1-sulfonic acid

C10H19NO6S — CID 177062935

IUPACacetamide;acetylene;3-oxo-3-propoxypropane-1-sulfonic acid
SMILESC#C.CC(N)=O.CCCOC(=O)CCS(=O)(=O)O
InChIInChI=1S/C6H12O5S.C2H5NO.C2H2/c1-2-4-11-6(7)3-5-12(8,9)10;1-2(3)4;1-2/h2-5H2,1H3,(H,8,9,10);1H3,(H2,3,4);1-2H
InChIKeyYGRVIHVDRNLXLJ-UHFFFAOYSA-N
MW281.33 g/mol
LogP-0.04
Rot. Bonds5

About acetamide;acetylene;3-oxo-3-propoxypropane-1-sulfonic acid

acetamide;acetylene;3-oxo-3-propoxypropane-1-sulfonic acid (PubChem CID 177062935) has the molecular formula C10H19NO6S and a molecular weight of 281.33 g/mol. Its IUPAC name is acetamide;acetylene;3-oxo-3-propoxypropane-1-sulfonic acid.

Molecular Properties

Compound Nameacetamide;acetylene;3-oxo-3-propoxypropane-1-sulfonic acid
PubChem CID177062935
Molecular FormulaC10H19NO6S
Molecular Weight281.33 g/mol
Exact Mass281.09
IUPAC Nameacetamide;acetylene;3-oxo-3-propoxypropane-1-sulfonic acid
SMILESC#C.CC(N)=O.CCCOC(=O)CCS(=O)(=O)O
InChIInChI=1S/C6H12O5S.C2H5NO.C2H2/c1-2-4-11-6(7)3-5-12(8,9)10;1-2(3)4;1-2/h2-5H2,1H3,(H,8,9,10);1H3,(H2,3,4);1-2H
InChIKeyYGRVIHVDRNLXLJ-UHFFFAOYSA-N
XLogP-0.04
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetamide;acetylene;3-oxo-3-propoxypropane-1-sulfonic acid?
The IUPAC name of acetamide;acetylene;3-oxo-3-propoxypropane-1-sulfonic acid (CID 177062935) is acetamide;acetylene;3-oxo-3-propoxypropane-1-sulfonic acid.
What is the SMILES notation for acetamide;acetylene;3-oxo-3-propoxypropane-1-sulfonic acid?
The canonical SMILES for acetamide;acetylene;3-oxo-3-propoxypropane-1-sulfonic acid is C#C.CC(N)=O.CCCOC(=O)CCS(=O)(=O)O.
What is the InChIKey of acetamide;acetylene;3-oxo-3-propoxypropane-1-sulfonic acid?
The InChIKey is YGRVIHVDRNLXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S.C2H5NO.C2H2/c1-2-4-11-6(7)3-5-12(8,9)10;1-2(3)4;1-2/h2-5H2,1H3,(H,8,9,10);1H3,(H2,3,4);1-2H.
What are the key properties of acetamide;acetylene;3-oxo-3-propoxypropane-1-sulfonic acid?
acetamide;acetylene;3-oxo-3-propoxypropane-1-sulfonic acid has a molecular weight of 281.33 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;acetylene;3-oxo-3-propoxypropane-1-sulfonic acid is sourced from PubChem (CID 177062935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).