2-(2-oxodecylamino)ethanesulfonic acid

C12H25NO4S — CID 167430705

IUPAC2-(2-oxodecylamino)ethanesulfonic acid
SMILESCCCCCCCCC(=O)CNCCS(=O)(=O)O
InChIInChI=1S/C12H25NO4S/c1-2-3-4-5-6-7-8-12(14)11-13-9-10-18(15,16)17/h13H,2-11H2,1H3,(H,15,16,17)
InChIKeyZUQFCIQGXGJCBG-UHFFFAOYSA-N
MW279.40 g/mol
LogP1.78
Rot. Bonds12

About 2-(2-oxodecylamino)ethanesulfonic acid

2-(2-oxodecylamino)ethanesulfonic acid (PubChem CID 167430705) has the molecular formula C12H25NO4S and a molecular weight of 279.40 g/mol. Its IUPAC name is 2-(2-oxodecylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2-oxodecylamino)ethanesulfonic acid
PubChem CID167430705
Molecular FormulaC12H25NO4S
Molecular Weight279.40 g/mol
Exact Mass279.15
IUPAC Name2-(2-oxodecylamino)ethanesulfonic acid
SMILESCCCCCCCCC(=O)CNCCS(=O)(=O)O
InChIInChI=1S/C12H25NO4S/c1-2-3-4-5-6-7-8-12(14)11-13-9-10-18(15,16)17/h13H,2-11H2,1H3,(H,15,16,17)
InChIKeyZUQFCIQGXGJCBG-UHFFFAOYSA-N
XLogP1.78
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 51.78
H-Bond Donors ≤ 52
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

CID 172852478
CID 172852478
2-(2-oxotridecylamino)ethanesulfonate
CID 18364665
sodium 2-(2-oxotridecylamino)ethanesulfonate
CID 23688150
1-(propylamino)tetradecan-2-one
CID 116562895
2-(decylamino)ethanesulfonic acid
CID 13089902
2-[[[(Z)-octadec-9-enoyl]amino]methylamino]ethanesulfonic acid
CID 175166237
potassium 3-(2-oxononadecylamino)propanoate
CID 139910569
1-(2-methoxyethylamino)tetradecan-2-one
CID 116591607
1-(prop-2-ynylamino)undecan-2-one
CID 116589334
2-(hexanoylamino)ethanesulfonic acid
CID 2245940
2-(dodecanoylsulfanylamino)ethanesulfonic acid
CID 19975101
2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
CID 6437033

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxodecylamino)ethanesulfonic acid?
The IUPAC name of 2-(2-oxodecylamino)ethanesulfonic acid (CID 167430705) is 2-(2-oxodecylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(2-oxodecylamino)ethanesulfonic acid?
The canonical SMILES for 2-(2-oxodecylamino)ethanesulfonic acid is CCCCCCCCC(=O)CNCCS(=O)(=O)O.
What is the InChIKey of 2-(2-oxodecylamino)ethanesulfonic acid?
The InChIKey is ZUQFCIQGXGJCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4S/c1-2-3-4-5-6-7-8-12(14)11-13-9-10-18(15,16)17/h13H,2-11H2,1H3,(H,15,16,17).
What are the key properties of 2-(2-oxodecylamino)ethanesulfonic acid?
2-(2-oxodecylamino)ethanesulfonic acid has a molecular weight of 279.40 g/mol, XLogP of 1.78, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxodecylamino)ethanesulfonic acid is sourced from PubChem (CID 167430705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).