ethyl 2-propylsulfonyldodecanoate

C17H34O4S — CID 54222901

IUPACethyl 2-propylsulfonyldodecanoate
SMILESCCCCCCCCCCC(C(=O)OCC)S(=O)(=O)CCC
InChIInChI=1S/C17H34O4S/c1-4-7-8-9-10-11-12-13-14-16(17(18)21-6-3)22(19,20)15-5-2/h16H,4-15H2,1-3H3
InChIKeyQDVRPFWZSLJODG-UHFFFAOYSA-N
MW334.52 g/mol
LogP4.27
Rot. Bonds14

About ethyl 2-propylsulfonyldodecanoate

ethyl 2-propylsulfonyldodecanoate (PubChem CID 54222901) has the molecular formula C17H34O4S and a molecular weight of 334.52 g/mol. Its IUPAC name is ethyl 2-propylsulfonyldodecanoate.

Molecular Properties

Compound Nameethyl 2-propylsulfonyldodecanoate
PubChem CID54222901
Molecular FormulaC17H34O4S
Molecular Weight334.52 g/mol
Exact Mass334.22
IUPAC Nameethyl 2-propylsulfonyldodecanoate
SMILESCCCCCCCCCCC(C(=O)OCC)S(=O)(=O)CCC
InChIInChI=1S/C17H34O4S/c1-4-7-8-9-10-11-12-13-14-16(17(18)21-6-3)22(19,20)15-5-2/h16H,4-15H2,1-3H3
InChIKeyQDVRPFWZSLJODG-UHFFFAOYSA-N
XLogP4.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.52
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-propylsulfonyldodecanoate?
The IUPAC name of ethyl 2-propylsulfonyldodecanoate (CID 54222901) is ethyl 2-propylsulfonyldodecanoate.
What is the SMILES notation for ethyl 2-propylsulfonyldodecanoate?
The canonical SMILES for ethyl 2-propylsulfonyldodecanoate is CCCCCCCCCCC(C(=O)OCC)S(=O)(=O)CCC.
What is the InChIKey of ethyl 2-propylsulfonyldodecanoate?
The InChIKey is QDVRPFWZSLJODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4S/c1-4-7-8-9-10-11-12-13-14-16(17(18)21-6-3)22(19,20)15-5-2/h16H,4-15H2,1-3H3.
What are the key properties of ethyl 2-propylsulfonyldodecanoate?
ethyl 2-propylsulfonyldodecanoate has a molecular weight of 334.52 g/mol, XLogP of 4.27, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-propylsulfonyldodecanoate is sourced from PubChem (CID 54222901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).