2-dodecylbenzenesulfonic acid;4-ethylmorpholine

C24H43NO4S — CID 122616801

IUPAC2-dodecylbenzenesulfonic acid;4-ethylmorpholine
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.CCN1CCOCC1
InChIInChI=1S/C18H30O3S.C6H13NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-2-7-3-5-8-6-4-7/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);2-6H2,1H3
InChIKeyICNZEFGGNDYIQJ-UHFFFAOYSA-N
MW441.68 g/mol
LogP5.74
Rot. Bonds13

About 2-dodecylbenzenesulfonic acid;4-ethylmorpholine

2-dodecylbenzenesulfonic acid;4-ethylmorpholine (PubChem CID 122616801) has the molecular formula C24H43NO4S and a molecular weight of 441.68 g/mol. Its IUPAC name is 2-dodecylbenzenesulfonic acid;4-ethylmorpholine.

Molecular Properties

Compound Name2-dodecylbenzenesulfonic acid;4-ethylmorpholine
PubChem CID122616801
Molecular FormulaC24H43NO4S
Molecular Weight441.68 g/mol
Exact Mass441.29
IUPAC Name2-dodecylbenzenesulfonic acid;4-ethylmorpholine
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.CCN1CCOCC1
InChIInChI=1S/C18H30O3S.C6H13NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-2-7-3-5-8-6-4-7/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);2-6H2,1H3
InChIKeyICNZEFGGNDYIQJ-UHFFFAOYSA-N
XLogP5.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.68
LogP ≤ 55.74
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

lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
sodium 2-decylbenzenesulfonic acid
CID 23072893
2-dodecylbenzenesulfonic acid;iron
CID 87235143
2-dodecylbenzenesulfonic acid;methane
CID 160798835
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312
sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486
calcium;hydride;2-octylbenzenesulfonic acid
CID 175405346
azane;benzenesulfonic acid;2-octylbenzenesulfonic acid
CID 173294193
dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride
CID 173439099
2-dodecylbenzenesulfonic acid;tetradecylphosphane
CID 173056840

Frequently Asked Questions

What is the IUPAC name of 2-dodecylbenzenesulfonic acid;4-ethylmorpholine?
The IUPAC name of 2-dodecylbenzenesulfonic acid;4-ethylmorpholine (CID 122616801) is 2-dodecylbenzenesulfonic acid;4-ethylmorpholine.
What is the SMILES notation for 2-dodecylbenzenesulfonic acid;4-ethylmorpholine?
The canonical SMILES for 2-dodecylbenzenesulfonic acid;4-ethylmorpholine is CCCCCCCCCCCCc1ccccc1S(=O)(=O)O.CCN1CCOCC1.
What is the InChIKey of 2-dodecylbenzenesulfonic acid;4-ethylmorpholine?
The InChIKey is ICNZEFGGNDYIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.C6H13NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-2-7-3-5-8-6-4-7/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);2-6H2,1H3.
What are the key properties of 2-dodecylbenzenesulfonic acid;4-ethylmorpholine?
2-dodecylbenzenesulfonic acid;4-ethylmorpholine has a molecular weight of 441.68 g/mol, XLogP of 5.74, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylbenzenesulfonic acid;4-ethylmorpholine is sourced from PubChem (CID 122616801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).