2-[[(Z)-octadec-9-enyl]amino]ethanesulfonic acid

C20H41NO3S — CID 87666866

IUPAC2-[[(Z)-octadec-9-enyl]amino]ethanesulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCNCCS(=O)(=O)O
InChIInChI=1S/C20H41NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-25(22,23)24/h9-10,21H,2-8,11-20H2,1H3,(H,22,23,24)/b10-9-
InChIKeyXXWWMPQBFKPUSO-KTKRTIGZSA-N
MW375.62 g/mol
LogP5.50
Rot. Bonds19

About 2-[[(Z)-octadec-9-enyl]amino]ethanesulfonic acid

2-[[(Z)-octadec-9-enyl]amino]ethanesulfonic acid (PubChem CID 87666866) has the molecular formula C20H41NO3S and a molecular weight of 375.62 g/mol. Its IUPAC name is 2-[[(Z)-octadec-9-enyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(Z)-octadec-9-enyl]amino]ethanesulfonic acid
PubChem CID87666866
Molecular FormulaC20H41NO3S
Molecular Weight375.62 g/mol
Exact Mass375.28
IUPAC Name2-[[(Z)-octadec-9-enyl]amino]ethanesulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCNCCS(=O)(=O)O
InChIInChI=1S/C20H41NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-25(22,23)24/h9-10,21H,2-8,11-20H2,1H3,(H,22,23,24)/b10-9-
InChIKeyXXWWMPQBFKPUSO-KTKRTIGZSA-N
XLogP5.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.62
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-octadec-9-enyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(Z)-octadec-9-enyl]amino]ethanesulfonic acid (CID 87666866) is 2-[[(Z)-octadec-9-enyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(Z)-octadec-9-enyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(Z)-octadec-9-enyl]amino]ethanesulfonic acid is CCCCCCCC/C=C\CCCCCCCCNCCS(=O)(=O)O.
What is the InChIKey of 2-[[(Z)-octadec-9-enyl]amino]ethanesulfonic acid?
The InChIKey is XXWWMPQBFKPUSO-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H41NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-25(22,23)24/h9-10,21H,2-8,11-20H2,1H3,(H,22,23,24)/b10-9-.
What are the key properties of 2-[[(Z)-octadec-9-enyl]amino]ethanesulfonic acid?
2-[[(Z)-octadec-9-enyl]amino]ethanesulfonic acid has a molecular weight of 375.62 g/mol, XLogP of 5.50, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-octadec-9-enyl]amino]ethanesulfonic acid is sourced from PubChem (CID 87666866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).