sodium 1-(dodecylsulfonylamino)ethanesulfonate

C14H30NNaO5S2 — CID 139898256

IUPACsodium 1-(dodecylsulfonylamino)ethanesulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)NC(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H31NO5S2.Na/c1-3-4-5-6-7-8-9-10-11-12-13-21(16,17)15-14(2)22(18,19)20;/h14-15H,3-13H2,1-2H3,(H,18,19,20);/q;+1/p-1
InChIKeyRNYHPTZXPAQXOX-UHFFFAOYSA-M
MW379.52 g/mol
LogP-0.28
Rot. Bonds14

About sodium 1-(dodecylsulfonylamino)ethanesulfonate

sodium 1-(dodecylsulfonylamino)ethanesulfonate (PubChem CID 139898256) has the molecular formula C14H30NNaO5S2 and a molecular weight of 379.52 g/mol. Its IUPAC name is sodium 1-(dodecylsulfonylamino)ethanesulfonate.

Molecular Properties

Compound Namesodium 1-(dodecylsulfonylamino)ethanesulfonate
PubChem CID139898256
Molecular FormulaC14H30NNaO5S2
Molecular Weight379.52 g/mol
Exact Mass379.15
IUPAC Namesodium 1-(dodecylsulfonylamino)ethanesulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)NC(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H31NO5S2.Na/c1-3-4-5-6-7-8-9-10-11-12-13-21(16,17)15-14(2)22(18,19)20;/h14-15H,3-13H2,1-2H3,(H,18,19,20);/q;+1/p-1
InChIKeyRNYHPTZXPAQXOX-UHFFFAOYSA-M
XLogP-0.28
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 5-0.28
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

N,N''-(octane-1,8-diyl)dipropane-2-sulfonamide
CID 10155236
N,N''-(nonane-1,9-diyl)dipropane-2-sulfonamide
CID 10270530
N,N''-(heptane-1,7-diyl)dipropane-2-sulfonamide
CID 9902629
N-ethyl fluorooctane sulfonamide
CID 129829229
N-Ethyl-1-octanesulfonamide
CID 15398682
N-ethyldodecanesulfonamide
CID 85832849
Hexyl sulfonyl propylamine
CID 88185600
N-nonylpropane-1-sulfonamide
CID 47071850
N-ethyl-3-fluorooctane-1-sulfonamide
CID 102401453
N-decylethanesulfonamide
CID 4097408
N-nonylethanesulfonamide
CID 4150370
N-octylethanesulfonamide
CID 4277676

Frequently Asked Questions

What is the IUPAC name of sodium 1-(dodecylsulfonylamino)ethanesulfonate?
The IUPAC name of sodium 1-(dodecylsulfonylamino)ethanesulfonate (CID 139898256) is sodium 1-(dodecylsulfonylamino)ethanesulfonate.
What is the SMILES notation for sodium 1-(dodecylsulfonylamino)ethanesulfonate?
The canonical SMILES for sodium 1-(dodecylsulfonylamino)ethanesulfonate is CCCCCCCCCCCCS(=O)(=O)NC(C)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-(dodecylsulfonylamino)ethanesulfonate?
The InChIKey is RNYHPTZXPAQXOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H31NO5S2.Na/c1-3-4-5-6-7-8-9-10-11-12-13-21(16,17)15-14(2)22(18,19)20;/h14-15H,3-13H2,1-2H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 1-(dodecylsulfonylamino)ethanesulfonate?
sodium 1-(dodecylsulfonylamino)ethanesulfonate has a molecular weight of 379.52 g/mol, XLogP of -0.28, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(dodecylsulfonylamino)ethanesulfonate is sourced from PubChem (CID 139898256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).