2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonic acid

C20H37NO4S — CID 52922081

IUPAC2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C20H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)(H,23,24,25)/b7-6-,10-9-
InChIKeyYIWODQVLEDDQSF-HZJYTTRNSA-N
MW387.59 g/mol
LogP4.80
Rot. Bonds17

About 2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonic acid

2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonic acid (PubChem CID 52922081) has the molecular formula C20H37NO4S and a molecular weight of 387.59 g/mol. Its IUPAC name is 2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonic acid
PubChem CID52922081
Molecular FormulaC20H37NO4S
Molecular Weight387.59 g/mol
Exact Mass387.24
IUPAC Name2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C20H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)(H,23,24,25)/b7-6-,10-9-
InChIKeyYIWODQVLEDDQSF-HZJYTTRNSA-N
XLogP4.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 54.80
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-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonic acid (CID 52922081) is 2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonic acid?
The InChIKey is YIWODQVLEDDQSF-HZJYTTRNSA-N. The full InChI is InChI=1S/C20H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)(H,23,24,25)/b7-6-,10-9-.
What are the key properties of 2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonic acid?
2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonic acid has a molecular weight of 387.59 g/mol, XLogP of 4.80, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 52922081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).