1-aminoethyl dodecane-1-sulfonate

C14H31NO3S — CID 57112697

IUPAC1-aminoethyl dodecane-1-sulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)OC(C)N
InChIInChI=1S/C14H31NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-19(16,17)18-14(2)15/h14H,3-13,15H2,1-2H3
InChIKeyMAMOUBZZQPROMI-UHFFFAOYSA-N
MW293.47 g/mol
LogP3.56
Rot. Bonds13

About 1-aminoethyl dodecane-1-sulfonate

1-aminoethyl dodecane-1-sulfonate (PubChem CID 57112697) has the molecular formula C14H31NO3S and a molecular weight of 293.47 g/mol. Its IUPAC name is 1-aminoethyl dodecane-1-sulfonate.

Molecular Properties

Compound Name1-aminoethyl dodecane-1-sulfonate
PubChem CID57112697
Molecular FormulaC14H31NO3S
Molecular Weight293.47 g/mol
Exact Mass293.20
IUPAC Name1-aminoethyl dodecane-1-sulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)OC(C)N
InChIInChI=1S/C14H31NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-19(16,17)18-14(2)15/h14H,3-13,15H2,1-2H3
InChIKeyMAMOUBZZQPROMI-UHFFFAOYSA-N
XLogP3.56
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl dodecane-1-sulfonate?
The IUPAC name of 1-aminoethyl dodecane-1-sulfonate (CID 57112697) is 1-aminoethyl dodecane-1-sulfonate.
What is the SMILES notation for 1-aminoethyl dodecane-1-sulfonate?
The canonical SMILES for 1-aminoethyl dodecane-1-sulfonate is CCCCCCCCCCCCS(=O)(=O)OC(C)N.
What is the InChIKey of 1-aminoethyl dodecane-1-sulfonate?
The InChIKey is MAMOUBZZQPROMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-19(16,17)18-14(2)15/h14H,3-13,15H2,1-2H3.
What are the key properties of 1-aminoethyl dodecane-1-sulfonate?
1-aminoethyl dodecane-1-sulfonate has a molecular weight of 293.47 g/mol, XLogP of 3.56, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl dodecane-1-sulfonate is sourced from PubChem (CID 57112697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).