(2R)-1-ethoxy-1-oxododecane-2-sulfonic acid

C14H28O5S — CID 96570930

IUPAC(2R)-1-ethoxy-1-oxododecane-2-sulfonic acid
SMILESCCCCCCCCCC[C@H](C(=O)OCC)S(=O)(=O)O
InChIInChI=1S/C14H28O5S/c1-3-5-6-7-8-9-10-11-12-13(20(16,17)18)14(15)19-4-2/h13H,3-12H2,1-2H3,(H,16,17,18)/t13-/m1/s1
InChIKeyRYUUWERBZOQLTL-CYBMUJFWSA-N
MW308.44 g/mol
LogP3.34
Rot. Bonds12

About (2R)-1-ethoxy-1-oxododecane-2-sulfonic acid

(2R)-1-ethoxy-1-oxododecane-2-sulfonic acid (PubChem CID 96570930) has the molecular formula C14H28O5S and a molecular weight of 308.44 g/mol. Its IUPAC name is (2R)-1-ethoxy-1-oxododecane-2-sulfonic acid.

Molecular Properties

Compound Name(2R)-1-ethoxy-1-oxododecane-2-sulfonic acid
PubChem CID96570930
Molecular FormulaC14H28O5S
Molecular Weight308.44 g/mol
Exact Mass308.17
IUPAC Name(2R)-1-ethoxy-1-oxododecane-2-sulfonic acid
SMILESCCCCCCCCCC[C@H](C(=O)OCC)S(=O)(=O)O
InChIInChI=1S/C14H28O5S/c1-3-5-6-7-8-9-10-11-12-13(20(16,17)18)14(15)19-4-2/h13H,3-12H2,1-2H3,(H,16,17,18)/t13-/m1/s1
InChIKeyRYUUWERBZOQLTL-CYBMUJFWSA-N
XLogP3.34
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid
CID 98160424
1-hexoxy-1-oxododecane-2-sulfonic acid
CID 19930611
1-oxo-1-phosphanyloxydodecane-2-sulfonic acid
CID 139630899
1-ethenoxy-1-oxohexadecane-2-sulfonic acid
CID 18366437
1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid
CID 57317212
potassium 2-sulfohexadecanoate
CID 87204101
sodium 2-sulfododecanoate
CID 23687743
calcium bis(2-sulfohexadecanoate)
CID 139656098
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
1-aminooctadecane-1-sulfonic acid
CID 87917836
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010

Frequently Asked Questions

What is the IUPAC name of (2R)-1-ethoxy-1-oxododecane-2-sulfonic acid?
The IUPAC name of (2R)-1-ethoxy-1-oxododecane-2-sulfonic acid (CID 96570930) is (2R)-1-ethoxy-1-oxododecane-2-sulfonic acid.
What is the SMILES notation for (2R)-1-ethoxy-1-oxododecane-2-sulfonic acid?
The canonical SMILES for (2R)-1-ethoxy-1-oxododecane-2-sulfonic acid is CCCCCCCCCC[C@H](C(=O)OCC)S(=O)(=O)O.
What is the InChIKey of (2R)-1-ethoxy-1-oxododecane-2-sulfonic acid?
The InChIKey is RYUUWERBZOQLTL-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H28O5S/c1-3-5-6-7-8-9-10-11-12-13(20(16,17)18)14(15)19-4-2/h13H,3-12H2,1-2H3,(H,16,17,18)/t13-/m1/s1.
What are the key properties of (2R)-1-ethoxy-1-oxododecane-2-sulfonic acid?
(2R)-1-ethoxy-1-oxododecane-2-sulfonic acid has a molecular weight of 308.44 g/mol, XLogP of 3.34, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-ethoxy-1-oxododecane-2-sulfonic acid is sourced from PubChem (CID 96570930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).