2-(2-oxotridecylamino)ethanesulfonate

C15H30NO4S- — CID 18364665

IUPAC2-(2-oxotridecylamino)ethanesulfonate
SMILESCCCCCCCCCCCC(=O)CNCCS(=O)(=O)[O-]
InChIInChI=1S/C15H31NO4S/c1-2-3-4-5-6-7-8-9-10-11-15(17)14-16-12-13-21(18,19)20/h16H,2-14H2,1H3,(H,18,19,20)/p-1
InChIKeySLQVHWZLWVVHBD-UHFFFAOYSA-M
MW320.48 g/mol
LogP2.61
Rot. Bonds15

About 2-(2-oxotridecylamino)ethanesulfonate

2-(2-oxotridecylamino)ethanesulfonate (PubChem CID 18364665) has the molecular formula C15H30NO4S- and a molecular weight of 320.48 g/mol. Its IUPAC name is 2-(2-oxotridecylamino)ethanesulfonate.

Molecular Properties

Compound Name2-(2-oxotridecylamino)ethanesulfonate
PubChem CID18364665
Molecular FormulaC15H30NO4S-
Molecular Weight320.48 g/mol
Exact Mass320.19
IUPAC Name2-(2-oxotridecylamino)ethanesulfonate
SMILESCCCCCCCCCCCC(=O)CNCCS(=O)(=O)[O-]
InChIInChI=1S/C15H31NO4S/c1-2-3-4-5-6-7-8-9-10-11-15(17)14-16-12-13-21(18,19)20/h16H,2-14H2,1H3,(H,18,19,20)/p-1
InChIKeySLQVHWZLWVVHBD-UHFFFAOYSA-M
XLogP2.61
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 52.61
H-Bond Donors ≤ 51
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

sodium 2-(2-oxotridecylamino)ethanesulfonate
CID 23688150
2-(2-oxodecylamino)ethanesulfonic acid
CID 167430705
CID 172852478
CID 172852478
1-(propylamino)tetradecan-2-one
CID 116562895
potassium 3-(2-oxononadecylamino)propanoate
CID 139910569
sodium 2-(octadecanoylamino)ethanesulfonate
CID 23664344
sodium 3-oxoicos-11-ene-1-sulfonate
CID 173441530
1-(2-methoxyethylamino)tetradecan-2-one
CID 116591607
sodium 2-(2-oxopentadecylamino)acetate
CID 87777451
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
1-(tert-butylamino)undecan-2-one
CID 116588771
1-(tert-butylamino)nonan-2-one
CID 116588806

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxotridecylamino)ethanesulfonate?
The IUPAC name of 2-(2-oxotridecylamino)ethanesulfonate (CID 18364665) is 2-(2-oxotridecylamino)ethanesulfonate.
What is the SMILES notation for 2-(2-oxotridecylamino)ethanesulfonate?
The canonical SMILES for 2-(2-oxotridecylamino)ethanesulfonate is CCCCCCCCCCCC(=O)CNCCS(=O)(=O)[O-].
What is the InChIKey of 2-(2-oxotridecylamino)ethanesulfonate?
The InChIKey is SLQVHWZLWVVHBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H31NO4S/c1-2-3-4-5-6-7-8-9-10-11-15(17)14-16-12-13-21(18,19)20/h16H,2-14H2,1H3,(H,18,19,20)/p-1.
What are the key properties of 2-(2-oxotridecylamino)ethanesulfonate?
2-(2-oxotridecylamino)ethanesulfonate has a molecular weight of 320.48 g/mol, XLogP of 2.61, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxotridecylamino)ethanesulfonate is sourced from PubChem (CID 18364665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).