2-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]ethanesulfonate

C22H36NO6S- — CID 121232667

IUPAC2-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]ethanesulfonate
SMILESCCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)NCCS(=O)(=O)[O-])OO
InChIInChI=1S/C22H37NO6S/c1-2-3-4-5-10-13-16-21(29-25)17-14-11-8-6-7-9-12-15-18-22(24)23-19-20-30(26,27)28/h7-11,13-14,17,21,25H,2-6,12,15-16,18-20H2,1H3,(H,23,24)(H,26,27,28)/p-1/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1
InChIKeySSECKXODJGCASI-KUJNIBRASA-M
MW442.60 g/mol
LogP4.26
Rot. Bonds18

About 2-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]ethanesulfonate

2-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]ethanesulfonate (PubChem CID 121232667) has the molecular formula C22H36NO6S- and a molecular weight of 442.60 g/mol. Its IUPAC name is 2-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]ethanesulfonate.

Molecular Properties

Compound Name2-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]ethanesulfonate
PubChem CID121232667
Molecular FormulaC22H36NO6S-
Molecular Weight442.60 g/mol
Exact Mass442.23
IUPAC Name2-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]ethanesulfonate
SMILESCCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)NCCS(=O)(=O)[O-])OO
InChIInChI=1S/C22H37NO6S/c1-2-3-4-5-10-13-16-21(29-25)17-14-11-8-6-7-9-12-15-18-22(24)23-19-20-30(26,27)28/h7-11,13-14,17,21,25H,2-6,12,15-16,18-20H2,1H3,(H,23,24)(H,26,27,28)/p-1/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1
InChIKeySSECKXODJGCASI-KUJNIBRASA-M
XLogP4.26
TPSA115.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]ethanesulfonate?
The IUPAC name of 2-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]ethanesulfonate (CID 121232667) is 2-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]ethanesulfonate.
What is the SMILES notation for 2-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]ethanesulfonate?
The canonical SMILES for 2-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]ethanesulfonate is CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)NCCS(=O)(=O)[O-])OO.
What is the InChIKey of 2-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]ethanesulfonate?
The InChIKey is SSECKXODJGCASI-KUJNIBRASA-M. The full InChI is InChI=1S/C22H37NO6S/c1-2-3-4-5-10-13-16-21(29-25)17-14-11-8-6-7-9-12-15-18-22(24)23-19-20-30(26,27)28/h7-11,13-14,17,21,25H,2-6,12,15-16,18-20H2,1H3,(H,23,24)(H,26,27,28)/p-1/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1.
What are the key properties of 2-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]ethanesulfonate?
2-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]ethanesulfonate has a molecular weight of 442.60 g/mol, XLogP of 4.26, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]ethanesulfonate is sourced from PubChem (CID 121232667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).