2-dodecoxysulfonyloxyacetic acid

C14H28O6S — CID 174492161

IUPAC2-dodecoxysulfonyloxyacetic acid
SMILESCCCCCCCCCCCCOS(=O)(=O)OCC(=O)O
InChIInChI=1S/C14H28O6S/c1-2-3-4-5-6-7-8-9-10-11-12-19-21(17,18)20-13-14(15)16/h2-13H2,1H3,(H,15,16)
InChIKeyDSCIJQVXCNZUKF-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.27
Rot. Bonds15

About 2-dodecoxysulfonyloxyacetic acid

2-dodecoxysulfonyloxyacetic acid (PubChem CID 174492161) has the molecular formula C14H28O6S and a molecular weight of 324.44 g/mol. Its IUPAC name is 2-dodecoxysulfonyloxyacetic acid.

Molecular Properties

Compound Name2-dodecoxysulfonyloxyacetic acid
PubChem CID174492161
Molecular FormulaC14H28O6S
Molecular Weight324.44 g/mol
Exact Mass324.16
IUPAC Name2-dodecoxysulfonyloxyacetic acid
SMILESCCCCCCCCCCCCOS(=O)(=O)OCC(=O)O
InChIInChI=1S/C14H28O6S/c1-2-3-4-5-6-7-8-9-10-11-12-19-21(17,18)20-13-14(15)16/h2-13H2,1H3,(H,15,16)
InChIKeyDSCIJQVXCNZUKF-UHFFFAOYSA-N
XLogP3.27
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
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'}

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Related Compounds

6-decoxysulfonyloxyhexanoic acid
CID 87732084
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
sodium;butanedioic acid;dioctyl sulfate;hydride
CID 174809362
butyl hexadecyl sulfate
CID 174632644
magnesium dihexyl sulfate
CID 21125103
azanium didodecyl sulfate
CID 23617704
sodium dihexadecyl sulfate
CID 23616668
dodecyl 12-hydroxydodecyl sulfate
CID 54032685
sodium;didodecyl sulfate;hydride;sulfuric acid
CID 174107474
ethyl octyl sulfate
CID 22483719
bis(3-hexoxypropyl) sulfate
CID 139845289

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxysulfonyloxyacetic acid?
The IUPAC name of 2-dodecoxysulfonyloxyacetic acid (CID 174492161) is 2-dodecoxysulfonyloxyacetic acid.
What is the SMILES notation for 2-dodecoxysulfonyloxyacetic acid?
The canonical SMILES for 2-dodecoxysulfonyloxyacetic acid is CCCCCCCCCCCCOS(=O)(=O)OCC(=O)O.
What is the InChIKey of 2-dodecoxysulfonyloxyacetic acid?
The InChIKey is DSCIJQVXCNZUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O6S/c1-2-3-4-5-6-7-8-9-10-11-12-19-21(17,18)20-13-14(15)16/h2-13H2,1H3,(H,15,16).
What are the key properties of 2-dodecoxysulfonyloxyacetic acid?
2-dodecoxysulfonyloxyacetic acid has a molecular weight of 324.44 g/mol, XLogP of 3.27, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxysulfonyloxyacetic acid is sourced from PubChem (CID 174492161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).