2-(decylamino)ethanesulfonic acid

C12H27NO3S — CID 13089902

IUPAC2-(decylamino)ethanesulfonic acid
SMILESCCCCCCCCCCNCCS(=O)(=O)O
InChIInChI=1S/C12H27NO3S/c1-2-3-4-5-6-7-8-9-10-13-11-12-17(14,15)16/h13H,2-12H2,1H3,(H,14,15,16)
InChIKeyKKRUDBJEDKHLJK-UHFFFAOYSA-N
MW265.42 g/mol
LogP2.60
Rot. Bonds12

About 2-(decylamino)ethanesulfonic acid

2-(decylamino)ethanesulfonic acid (PubChem CID 13089902) has the molecular formula C12H27NO3S and a molecular weight of 265.42 g/mol. Its IUPAC name is 2-(decylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(decylamino)ethanesulfonic acid
PubChem CID13089902
Molecular FormulaC12H27NO3S
Molecular Weight265.42 g/mol
Exact Mass265.17
IUPAC Name2-(decylamino)ethanesulfonic acid
SMILESCCCCCCCCCCNCCS(=O)(=O)O
InChIInChI=1S/C12H27NO3S/c1-2-3-4-5-6-7-8-9-10-13-11-12-17(14,15)16/h13H,2-12H2,1H3,(H,14,15,16)
InChIKeyKKRUDBJEDKHLJK-UHFFFAOYSA-N
XLogP2.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-methylsulfonylethyl)nonan-1-amine
CID 60918921
2-aminoethanesulfonic acid;2-[[(Z)-nonadec-9-enyl]amino]ethanesulfonic acid
CID 175975835
ethanesulfonic acid;2-(octadecylamino)ethanol
CID 20512907
2-(2-oxodecylamino)ethanesulfonic acid
CID 167430705
CID 172852478
CID 172852478
decane-1-sulfonic acid
CID 157391186
2-(pentylamino)ethanesulfonamide
CID 43551719
N-hexyltridecan-1-amine
CID 87659278
N-undecyltetradecan-1-amine
CID 166059375
N,N'-diheptyldecane-1,10-diamine
CID 3028161
octane;N-octylnonan-1-amine
CID 145152206
N,N'-diheptylhexane-1,6-diamine
CID 3028571

Frequently Asked Questions

What is the IUPAC name of 2-(decylamino)ethanesulfonic acid?
The IUPAC name of 2-(decylamino)ethanesulfonic acid (CID 13089902) is 2-(decylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(decylamino)ethanesulfonic acid?
The canonical SMILES for 2-(decylamino)ethanesulfonic acid is CCCCCCCCCCNCCS(=O)(=O)O.
What is the InChIKey of 2-(decylamino)ethanesulfonic acid?
The InChIKey is KKRUDBJEDKHLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO3S/c1-2-3-4-5-6-7-8-9-10-13-11-12-17(14,15)16/h13H,2-12H2,1H3,(H,14,15,16).
What are the key properties of 2-(decylamino)ethanesulfonic acid?
2-(decylamino)ethanesulfonic acid has a molecular weight of 265.42 g/mol, XLogP of 2.60, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(decylamino)ethanesulfonic acid is sourced from PubChem (CID 13089902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).