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

C24H48O5S — CID 98160424

IUPAC(2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)OCC)S(=O)(=O)O
InChIInChI=1S/C24H48O5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(30(26,27)28)24(25)29-4-2/h23H,3-22H2,1-2H3,(H,26,27,28)/t23-/m1/s1
InChIKeyCPDMSWQWHGXJBW-HSZRJFAPSA-N
MW448.71 g/mol
LogP7.24
Rot. Bonds22

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

(2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid (PubChem CID 98160424) has the molecular formula C24H48O5S and a molecular weight of 448.71 g/mol. Its IUPAC name is (2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid.

Molecular Properties

Compound Name(2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid
PubChem CID98160424
Molecular FormulaC24H48O5S
Molecular Weight448.71 g/mol
Exact Mass448.32
IUPAC Name(2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)OCC)S(=O)(=O)O
InChIInChI=1S/C24H48O5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(30(26,27)28)24(25)29-4-2/h23H,3-22H2,1-2H3,(H,26,27,28)/t23-/m1/s1
InChIKeyCPDMSWQWHGXJBW-HSZRJFAPSA-N
XLogP7.24
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.71
LogP ≤ 57.24
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-oxododecane-2-sulfonic acid
CID 96570930
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-oxodocosane-2-sulfonic acid?
The IUPAC name of (2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid (CID 98160424) is (2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid.
What is the SMILES notation for (2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid?
The canonical SMILES for (2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid is CCCCCCCCCCCCCCCCCCCC[C@H](C(=O)OCC)S(=O)(=O)O.
What is the InChIKey of (2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid?
The InChIKey is CPDMSWQWHGXJBW-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H48O5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(30(26,27)28)24(25)29-4-2/h23H,3-22H2,1-2H3,(H,26,27,28)/t23-/m1/s1.
What are the key properties of (2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid?
(2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid has a molecular weight of 448.71 g/mol, XLogP of 7.24, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid is sourced from PubChem (CID 98160424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).