2-dodecoxy-1-hydroxy-2-oxoethanesulfonic acid

C14H28O6S — CID 151419203

IUPAC2-dodecoxy-1-hydroxy-2-oxoethanesulfonic acid
SMILESCCCCCCCCCCCCOC(=O)C(O)S(=O)(=O)O
InChIInChI=1S/C14H28O6S/c1-2-3-4-5-6-7-8-9-10-11-12-20-13(15)14(16)21(17,18)19/h14,16H,2-12H2,1H3,(H,17,18,19)
InChIKeyPAEHZKPMYQONJK-UHFFFAOYSA-N
MW324.44 g/mol
LogP2.66
Rot. Bonds13

About 2-dodecoxy-1-hydroxy-2-oxoethanesulfonic acid

2-dodecoxy-1-hydroxy-2-oxoethanesulfonic acid (PubChem CID 151419203) has the molecular formula C14H28O6S and a molecular weight of 324.44 g/mol. Its IUPAC name is 2-dodecoxy-1-hydroxy-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-dodecoxy-1-hydroxy-2-oxoethanesulfonic acid
PubChem CID151419203
Molecular FormulaC14H28O6S
Molecular Weight324.44 g/mol
Exact Mass324.16
IUPAC Name2-dodecoxy-1-hydroxy-2-oxoethanesulfonic acid
SMILESCCCCCCCCCCCCOC(=O)C(O)S(=O)(=O)O
InChIInChI=1S/C14H28O6S/c1-2-3-4-5-6-7-8-9-10-11-12-20-13(15)14(16)21(17,18)19/h14,16H,2-12H2,1H3,(H,17,18,19)
InChIKeyPAEHZKPMYQONJK-UHFFFAOYSA-N
XLogP2.66
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
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

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CID 174451226
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1-hexoxy-1-oxododecane-2-sulfonic acid
CID 19930611
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CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
CID 87803052
CID 87803052
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
lithium;hexadecyl 2-hydroxypropanoate;hydride
CID 174573457
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
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CID 18954974
4-dodecoxy-4-oxobutane-2-sulfonic acid
CID 89364085

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxy-1-hydroxy-2-oxoethanesulfonic acid?
The IUPAC name of 2-dodecoxy-1-hydroxy-2-oxoethanesulfonic acid (CID 151419203) is 2-dodecoxy-1-hydroxy-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-dodecoxy-1-hydroxy-2-oxoethanesulfonic acid?
The canonical SMILES for 2-dodecoxy-1-hydroxy-2-oxoethanesulfonic acid is CCCCCCCCCCCCOC(=O)C(O)S(=O)(=O)O.
What is the InChIKey of 2-dodecoxy-1-hydroxy-2-oxoethanesulfonic acid?
The InChIKey is PAEHZKPMYQONJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O6S/c1-2-3-4-5-6-7-8-9-10-11-12-20-13(15)14(16)21(17,18)19/h14,16H,2-12H2,1H3,(H,17,18,19).
What are the key properties of 2-dodecoxy-1-hydroxy-2-oxoethanesulfonic acid?
2-dodecoxy-1-hydroxy-2-oxoethanesulfonic acid has a molecular weight of 324.44 g/mol, XLogP of 2.66, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-1-hydroxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 151419203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).