sodium 2-(prop-2-enoylamino)dodecane-1-sulfonate

C15H28NNaO4S — CID 87258465

IUPACsodium 2-(prop-2-enoylamino)dodecane-1-sulfonate
SMILESC=CC(=O)NC(CCCCCCCCCC)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H29NO4S.Na/c1-3-5-6-7-8-9-10-11-12-14(13-21(18,19)20)16-15(17)4-2;/h4,14H,2-3,5-13H2,1H3,(H,16,17)(H,18,19,20);/q;+1/p-1
InChIKeyDFYBKGWBCODTNZ-UHFFFAOYSA-M
MW341.45 g/mol
LogP-0.26
Rot. Bonds13

About sodium 2-(prop-2-enoylamino)dodecane-1-sulfonate

sodium 2-(prop-2-enoylamino)dodecane-1-sulfonate (PubChem CID 87258465) has the molecular formula C15H28NNaO4S and a molecular weight of 341.45 g/mol. Its IUPAC name is sodium 2-(prop-2-enoylamino)dodecane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-(prop-2-enoylamino)dodecane-1-sulfonate
PubChem CID87258465
Molecular FormulaC15H28NNaO4S
Molecular Weight341.45 g/mol
Exact Mass341.16
IUPAC Namesodium 2-(prop-2-enoylamino)dodecane-1-sulfonate
SMILESC=CC(=O)NC(CCCCCCCCCC)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H29NO4S.Na/c1-3-5-6-7-8-9-10-11-12-14(13-21(18,19)20)16-15(17)4-2;/h4,14H,2-3,5-13H2,1H3,(H,16,17)(H,18,19,20);/q;+1/p-1
InChIKeyDFYBKGWBCODTNZ-UHFFFAOYSA-M
XLogP-0.26
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-(prop-2-enoylamino)dodecane-1-sulfonate?
The IUPAC name of sodium 2-(prop-2-enoylamino)dodecane-1-sulfonate (CID 87258465) is sodium 2-(prop-2-enoylamino)dodecane-1-sulfonate.
What is the SMILES notation for sodium 2-(prop-2-enoylamino)dodecane-1-sulfonate?
The canonical SMILES for sodium 2-(prop-2-enoylamino)dodecane-1-sulfonate is C=CC(=O)NC(CCCCCCCCCC)CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(prop-2-enoylamino)dodecane-1-sulfonate?
The InChIKey is DFYBKGWBCODTNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H29NO4S.Na/c1-3-5-6-7-8-9-10-11-12-14(13-21(18,19)20)16-15(17)4-2;/h4,14H,2-3,5-13H2,1H3,(H,16,17)(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 2-(prop-2-enoylamino)dodecane-1-sulfonate?
sodium 2-(prop-2-enoylamino)dodecane-1-sulfonate has a molecular weight of 341.45 g/mol, XLogP of -0.26, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(prop-2-enoylamino)dodecane-1-sulfonate is sourced from PubChem (CID 87258465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).