dodecyl 2-sulfooxyacetate

C14H28O6S — CID 18955024

IUPACdodecyl 2-sulfooxyacetate
SMILESCCCCCCCCCCCCOC(=O)COS(=O)(=O)O
InChIInChI=1S/C14H28O6S/c1-2-3-4-5-6-7-8-9-10-11-12-19-14(15)13-20-21(16,17)18/h2-13H2,1H3,(H,16,17,18)
InChIKeyYJDDWWNEVFOHKS-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.27
Rot. Bonds14

About dodecyl 2-sulfooxyacetate

dodecyl 2-sulfooxyacetate (PubChem CID 18955024) has the molecular formula C14H28O6S and a molecular weight of 324.44 g/mol. Its IUPAC name is dodecyl 2-sulfooxyacetate.

Molecular Properties

Compound Namedodecyl 2-sulfooxyacetate
PubChem CID18955024
Molecular FormulaC14H28O6S
Molecular Weight324.44 g/mol
Exact Mass324.16
IUPAC Namedodecyl 2-sulfooxyacetate
SMILESCCCCCCCCCCCCOC(=O)COS(=O)(=O)O
InChIInChI=1S/C14H28O6S/c1-2-3-4-5-6-7-8-9-10-11-12-19-14(15)13-20-21(16,17)18/h2-13H2,1H3,(H,16,17,18)
InChIKeyYJDDWWNEVFOHKS-UHFFFAOYSA-N
XLogP3.27
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-sulfooxyacetate
CID 18955141
octadecyl 3-sulfooxypropanoate
CID 18955072
hexyl 2-(2-nonoxy-2-oxoethoxy)acetate
CID 91709730
tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766
hexyl 2-(trifluoromethylsulfonyloxy)acetate
CID 131725253
sodium octadecyl 2-oxidosulfonothioyloxyacetate
CID 101176187
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
2-hexacosoxy-2-oxoethanesulfonic acid
CID 86750635
octyl 2-methylsulfonylacetate
CID 88582937
2-butyldecyl 2-sulfooxyacetate
CID 18954978
4-O-sulfo 1-O-tridecyl butanedioate
CID 87626037
tridecyl hydrogen sulfate;hydrate
CID 88668618

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-sulfooxyacetate?
The IUPAC name of dodecyl 2-sulfooxyacetate (CID 18955024) is dodecyl 2-sulfooxyacetate.
What is the SMILES notation for dodecyl 2-sulfooxyacetate?
The canonical SMILES for dodecyl 2-sulfooxyacetate is CCCCCCCCCCCCOC(=O)COS(=O)(=O)O.
What is the InChIKey of dodecyl 2-sulfooxyacetate?
The InChIKey is YJDDWWNEVFOHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O6S/c1-2-3-4-5-6-7-8-9-10-11-12-19-14(15)13-20-21(16,17)18/h2-13H2,1H3,(H,16,17,18).
What are the key properties of dodecyl 2-sulfooxyacetate?
dodecyl 2-sulfooxyacetate has a molecular weight of 324.44 g/mol, XLogP of 3.27, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-sulfooxyacetate is sourced from PubChem (CID 18955024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).