ethyl 2-dodecylsulfonylacetate

C16H32O4S — CID 71568625

IUPACethyl 2-dodecylsulfonylacetate
SMILESCCCCCCCCCCCCS(=O)(=O)CC(=O)OCC
InChIInChI=1S/C16H32O4S/c1-3-5-6-7-8-9-10-11-12-13-14-21(18,19)15-16(17)20-4-2/h3-15H2,1-2H3
InChIKeyHWBRBRFWGINDHY-UHFFFAOYSA-N
MW320.50 g/mol
LogP3.89
Rot. Bonds14

About ethyl 2-dodecylsulfonylacetate

ethyl 2-dodecylsulfonylacetate (PubChem CID 71568625) has the molecular formula C16H32O4S and a molecular weight of 320.50 g/mol. Its IUPAC name is ethyl 2-dodecylsulfonylacetate.

Molecular Properties

Compound Nameethyl 2-dodecylsulfonylacetate
PubChem CID71568625
Molecular FormulaC16H32O4S
Molecular Weight320.50 g/mol
Exact Mass320.20
IUPAC Nameethyl 2-dodecylsulfonylacetate
SMILESCCCCCCCCCCCCS(=O)(=O)CC(=O)OCC
InChIInChI=1S/C16H32O4S/c1-3-5-6-7-8-9-10-11-12-13-14-21(18,19)15-16(17)20-4-2/h3-15H2,1-2H3
InChIKeyHWBRBRFWGINDHY-UHFFFAOYSA-N
XLogP3.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 53.89
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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Related Compounds

Methyl 2-octylsulfonylacetate
CID 479449
Ethyl 2-(dodecylthio)acetate
CID 4415057
1-Methylsulfonyltridecyl acetate
CID 90673823
1,1'-Didodecyl 3,3'-sulfinyldipropanoate
CID 87016
Ethyl 2-butylsulfonylacetate
CID 12463460
Cyclohexanesulfonyl-acetic acid ethyl ester
CID 56604723
2-(Dodecylthio)ethyl acetate
CID 129727190
Ethyl 2-(tridecylsulfonimidoyl)acetate
CID 44292767
Didodecyl 2,2'-sulfinyldiacetate
CID 71386321
Ethyl 2-[6-(2-ethoxy-2-oxoethyl)sulfonylhexylsulfonyl]acetate
CID 330604
Ethyl 2-[10-(2-ethoxy-2-oxoethyl)sulfonyldecylsulfonyl]acetate
CID 330605
Methyl 3-{[2-(dodecylsulfonyl)ethyl]sulfonyl}propanoate
CID 3095829

Frequently Asked Questions

What is the IUPAC name of ethyl 2-dodecylsulfonylacetate?
The IUPAC name of ethyl 2-dodecylsulfonylacetate (CID 71568625) is ethyl 2-dodecylsulfonylacetate.
What is the SMILES notation for ethyl 2-dodecylsulfonylacetate?
The canonical SMILES for ethyl 2-dodecylsulfonylacetate is CCCCCCCCCCCCS(=O)(=O)CC(=O)OCC.
What is the InChIKey of ethyl 2-dodecylsulfonylacetate?
The InChIKey is HWBRBRFWGINDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O4S/c1-3-5-6-7-8-9-10-11-12-13-14-21(18,19)15-16(17)20-4-2/h3-15H2,1-2H3.
What are the key properties of ethyl 2-dodecylsulfonylacetate?
ethyl 2-dodecylsulfonylacetate has a molecular weight of 320.50 g/mol, XLogP of 3.89, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-dodecylsulfonylacetate is sourced from PubChem (CID 71568625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).