octyl 2-sulfooxyacetate

C10H20O6S — CID 18955141

IUPACoctyl 2-sulfooxyacetate
SMILESCCCCCCCCOC(=O)COS(=O)(=O)O
InChIInChI=1S/C10H20O6S/c1-2-3-4-5-6-7-8-15-10(11)9-16-17(12,13)14/h2-9H2,1H3,(H,12,13,14)
InChIKeyIXZDZVBJMMJCOO-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.71
Rot. Bonds10

About octyl 2-sulfooxyacetate

octyl 2-sulfooxyacetate (PubChem CID 18955141) has the molecular formula C10H20O6S and a molecular weight of 268.33 g/mol. Its IUPAC name is octyl 2-sulfooxyacetate.

Molecular Properties

Compound Nameoctyl 2-sulfooxyacetate
PubChem CID18955141
Molecular FormulaC10H20O6S
Molecular Weight268.33 g/mol
Exact Mass268.10
IUPAC Nameoctyl 2-sulfooxyacetate
SMILESCCCCCCCCOC(=O)COS(=O)(=O)O
InChIInChI=1S/C10H20O6S/c1-2-3-4-5-6-7-8-15-10(11)9-16-17(12,13)14/h2-9H2,1H3,(H,12,13,14)
InChIKeyIXZDZVBJMMJCOO-UHFFFAOYSA-N
XLogP1.71
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.71
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

dodecyl 2-sulfooxyacetate
CID 18955024
octadecyl 3-sulfooxypropanoate
CID 18955072
tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766
hexyl 2-(2-nonoxy-2-oxoethoxy)acetate
CID 91709730
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 octyl 2-sulfooxyacetate?
The IUPAC name of octyl 2-sulfooxyacetate (CID 18955141) is octyl 2-sulfooxyacetate.
What is the SMILES notation for octyl 2-sulfooxyacetate?
The canonical SMILES for octyl 2-sulfooxyacetate is CCCCCCCCOC(=O)COS(=O)(=O)O.
What is the InChIKey of octyl 2-sulfooxyacetate?
The InChIKey is IXZDZVBJMMJCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O6S/c1-2-3-4-5-6-7-8-15-10(11)9-16-17(12,13)14/h2-9H2,1H3,(H,12,13,14).
What are the key properties of octyl 2-sulfooxyacetate?
octyl 2-sulfooxyacetate has a molecular weight of 268.33 g/mol, XLogP of 1.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-sulfooxyacetate is sourced from PubChem (CID 18955141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).