sodium 2-(dodecanoylamino)ethanesulfonate

C14H28NNaO4S — CID 23663552

IUPACsodium 2-(dodecanoylamino)ethanesulfonate
SMILESCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H29NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19;/h2-13H2,1H3,(H,15,16)(H,17,18,19);/q;+1/p-1
InChIKeyBCISDMIQYBCHAT-UHFFFAOYSA-M
MW329.44 g/mol
LogP-0.43
Rot. Bonds13

About sodium 2-(dodecanoylamino)ethanesulfonate

sodium 2-(dodecanoylamino)ethanesulfonate (PubChem CID 23663552) has the molecular formula C14H28NNaO4S and a molecular weight of 329.44 g/mol. Its IUPAC name is sodium 2-(dodecanoylamino)ethanesulfonate.

Molecular Properties

Compound Namesodium 2-(dodecanoylamino)ethanesulfonate
PubChem CID23663552
Molecular FormulaC14H28NNaO4S
Molecular Weight329.44 g/mol
Exact Mass329.16
IUPAC Namesodium 2-(dodecanoylamino)ethanesulfonate
SMILESCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H29NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19;/h2-13H2,1H3,(H,15,16)(H,17,18,19);/q;+1/p-1
InChIKeyBCISDMIQYBCHAT-UHFFFAOYSA-M
XLogP-0.43
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 5-0.43
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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Frequently Asked Questions

What is the IUPAC name of sodium 2-(dodecanoylamino)ethanesulfonate?
The IUPAC name of sodium 2-(dodecanoylamino)ethanesulfonate (CID 23663552) is sodium 2-(dodecanoylamino)ethanesulfonate.
What is the SMILES notation for sodium 2-(dodecanoylamino)ethanesulfonate?
The canonical SMILES for sodium 2-(dodecanoylamino)ethanesulfonate is CCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(dodecanoylamino)ethanesulfonate?
The InChIKey is BCISDMIQYBCHAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H29NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19;/h2-13H2,1H3,(H,15,16)(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 2-(dodecanoylamino)ethanesulfonate?
sodium 2-(dodecanoylamino)ethanesulfonate has a molecular weight of 329.44 g/mol, XLogP of -0.43, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(dodecanoylamino)ethanesulfonate is sourced from PubChem (CID 23663552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).