sodium 2-(2-oxotridecylamino)ethanesulfonate

C15H30NNaO4S — CID 23688150

IUPACsodium 2-(2-oxotridecylamino)ethanesulfonate
SMILESCCCCCCCCCCCC(=O)CNCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H31NO4S.Na/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);/q;+1/p-1
InChIKeyVJQIGJDFSBBBTA-UHFFFAOYSA-M
MW343.47 g/mol
LogP-0.38
Rot. Bonds15

About sodium 2-(2-oxotridecylamino)ethanesulfonate

sodium 2-(2-oxotridecylamino)ethanesulfonate (PubChem CID 23688150) has the molecular formula C15H30NNaO4S and a molecular weight of 343.47 g/mol. Its IUPAC name is sodium 2-(2-oxotridecylamino)ethanesulfonate.

Molecular Properties

Compound Namesodium 2-(2-oxotridecylamino)ethanesulfonate
PubChem CID23688150
Molecular FormulaC15H30NNaO4S
Molecular Weight343.47 g/mol
Exact Mass343.18
IUPAC Namesodium 2-(2-oxotridecylamino)ethanesulfonate
SMILESCCCCCCCCCCCC(=O)CNCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H31NO4S.Na/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);/q;+1/p-1
InChIKeyVJQIGJDFSBBBTA-UHFFFAOYSA-M
XLogP-0.38
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 5-0.38
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

2-(2-oxotridecylamino)ethanesulfonate
CID 18364665
2-(2-oxodecylamino)ethanesulfonic acid
CID 167430705
CID 172852478
CID 172852478
1-(propylamino)tetradecan-2-one
CID 116562895
sodium 2-(octadecanoylamino)ethanesulfonate
CID 23664344
sodium 3-oxoicos-11-ene-1-sulfonate
CID 173441530
potassium 3-(2-oxononadecylamino)propanoate
CID 139910569
sodium 2-(2-oxopentadecylamino)acetate
CID 87777451
1-(2-methoxyethylamino)tetradecan-2-one
CID 116591607
disodium bis(3-(dodecylamino)propane-1-sulfonate)
CID 19793942
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
sodium dodecane-1-sulfonate
CID 23665726

Frequently Asked Questions

What is the IUPAC name of sodium 2-(2-oxotridecylamino)ethanesulfonate?
The IUPAC name of sodium 2-(2-oxotridecylamino)ethanesulfonate (CID 23688150) is sodium 2-(2-oxotridecylamino)ethanesulfonate.
What is the SMILES notation for sodium 2-(2-oxotridecylamino)ethanesulfonate?
The canonical SMILES for sodium 2-(2-oxotridecylamino)ethanesulfonate is CCCCCCCCCCCC(=O)CNCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(2-oxotridecylamino)ethanesulfonate?
The InChIKey is VJQIGJDFSBBBTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H31NO4S.Na/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);/q;+1/p-1.
What are the key properties of sodium 2-(2-oxotridecylamino)ethanesulfonate?
sodium 2-(2-oxotridecylamino)ethanesulfonate has a molecular weight of 343.47 g/mol, XLogP of -0.38, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2-oxotridecylamino)ethanesulfonate is sourced from PubChem (CID 23688150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).