2-(dodecanoylsulfanylamino)ethanesulfonic acid

C14H29NO4S2 — CID 19975101

IUPAC2-(dodecanoylsulfanylamino)ethanesulfonic acid
SMILESCCCCCCCCCCCC(=O)SNCCS(=O)(=O)O
InChIInChI=1S/C14H29NO4S2/c1-2-3-4-5-6-7-8-9-10-11-14(16)20-15-12-13-21(17,18)19/h15H,2-13H2,1H3,(H,17,18,19)
InChIKeyNOJVPZAYTGXLDC-UHFFFAOYSA-N
MW339.52 g/mol
LogP3.56
Rot. Bonds14

About 2-(dodecanoylsulfanylamino)ethanesulfonic acid

2-(dodecanoylsulfanylamino)ethanesulfonic acid (PubChem CID 19975101) has the molecular formula C14H29NO4S2 and a molecular weight of 339.52 g/mol. Its IUPAC name is 2-(dodecanoylsulfanylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(dodecanoylsulfanylamino)ethanesulfonic acid
PubChem CID19975101
Molecular FormulaC14H29NO4S2
Molecular Weight339.52 g/mol
Exact Mass339.15
IUPAC Name2-(dodecanoylsulfanylamino)ethanesulfonic acid
SMILESCCCCCCCCCCCC(=O)SNCCS(=O)(=O)O
InChIInChI=1S/C14H29NO4S2/c1-2-3-4-5-6-7-8-9-10-11-14(16)20-15-12-13-21(17,18)19/h15H,2-13H2,1H3,(H,17,18,19)
InChIKeyNOJVPZAYTGXLDC-UHFFFAOYSA-N
XLogP3.56
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 53.56
H-Bond Donors ≤ 52
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-(hexanoylamino)ethanesulfonic acid
CID 2245940
2-(2-oxodecylamino)ethanesulfonic acid
CID 167430705
2-(decylamino)ethanesulfonic acid
CID 13089902
CID 172852478
CID 172852478
3-(octanoylamino)propane-1-sulfonic acid
CID 101283667
3-(icosanoylamino)propane-1-sulfonic acid
CID 101283712
4-(nonadecanoylamino)butane-1-sulfonic acid
CID 101284415
disodium;bis(dodecanoate);2-(methylamino)ethanesulfonic acid
CID 158787847
2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
CID 6437033
2-(tetracos-15-enoylamino)ethanesulfonic acid
CID 53394525
2-[[[(Z)-octadec-9-enoyl]amino]methylamino]ethanesulfonic acid
CID 175166237
3-(hexanoylamino)propane-1-sulfonic acid
CID 122611271

Frequently Asked Questions

What is the IUPAC name of 2-(dodecanoylsulfanylamino)ethanesulfonic acid?
The IUPAC name of 2-(dodecanoylsulfanylamino)ethanesulfonic acid (CID 19975101) is 2-(dodecanoylsulfanylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(dodecanoylsulfanylamino)ethanesulfonic acid?
The canonical SMILES for 2-(dodecanoylsulfanylamino)ethanesulfonic acid is CCCCCCCCCCCC(=O)SNCCS(=O)(=O)O.
What is the InChIKey of 2-(dodecanoylsulfanylamino)ethanesulfonic acid?
The InChIKey is NOJVPZAYTGXLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO4S2/c1-2-3-4-5-6-7-8-9-10-11-14(16)20-15-12-13-21(17,18)19/h15H,2-13H2,1H3,(H,17,18,19).
What are the key properties of 2-(dodecanoylsulfanylamino)ethanesulfonic acid?
2-(dodecanoylsulfanylamino)ethanesulfonic acid has a molecular weight of 339.52 g/mol, XLogP of 3.56, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dodecanoylsulfanylamino)ethanesulfonic acid is sourced from PubChem (CID 19975101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).