propylsulfonyl propanoate

C6H12O4S — CID 87128591

IUPACpropylsulfonyl propanoate
SMILESCCCS(=O)(=O)OC(=O)CC
InChIInChI=1S/C6H12O4S/c1-3-5-11(8,9)10-6(7)4-2/h3-5H2,1-2H3
InChIKeyNGKFCGXPCNZTKS-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.68
Rot. Bonds4

About propylsulfonyl propanoate

propylsulfonyl propanoate (PubChem CID 87128591) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is propylsulfonyl propanoate.

Molecular Properties

Compound Namepropylsulfonyl propanoate
PubChem CID87128591
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Namepropylsulfonyl propanoate
SMILESCCCS(=O)(=O)OC(=O)CC
InChIInChI=1S/C6H12O4S/c1-3-5-11(8,9)10-6(7)4-2/h3-5H2,1-2H3
InChIKeyNGKFCGXPCNZTKS-UHFFFAOYSA-N
XLogP0.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.68
H-Bond Donors ≤ 50
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 propylsulfonyl propanoate?
The IUPAC name of propylsulfonyl propanoate (CID 87128591) is propylsulfonyl propanoate.
What is the SMILES notation for propylsulfonyl propanoate?
The canonical SMILES for propylsulfonyl propanoate is CCCS(=O)(=O)OC(=O)CC.
What is the InChIKey of propylsulfonyl propanoate?
The InChIKey is NGKFCGXPCNZTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-3-5-11(8,9)10-6(7)4-2/h3-5H2,1-2H3.
What are the key properties of propylsulfonyl propanoate?
propylsulfonyl propanoate has a molecular weight of 180.22 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propylsulfonyl propanoate is sourced from PubChem (CID 87128591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).