2-[[(Z)-docos-13-enoyl]amino]ethanesulfonic acid

C24H47NO4S — CID 101283569

IUPAC2-[[(Z)-docos-13-enoyl]amino]ethanesulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C24H47NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23-30(27,28)29/h9-10H,2-8,11-23H2,1H3,(H,25,26)(H,27,28,29)/b10-9-
InChIKeyMPNFQLMVPBGLGG-KTKRTIGZSA-N
MW445.71 g/mol
LogP6.59
Rot. Bonds22

About 2-[[(Z)-docos-13-enoyl]amino]ethanesulfonic acid

2-[[(Z)-docos-13-enoyl]amino]ethanesulfonic acid (PubChem CID 101283569) has the molecular formula C24H47NO4S and a molecular weight of 445.71 g/mol. Its IUPAC name is 2-[[(Z)-docos-13-enoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(Z)-docos-13-enoyl]amino]ethanesulfonic acid
PubChem CID101283569
Molecular FormulaC24H47NO4S
Molecular Weight445.71 g/mol
Exact Mass445.32
IUPAC Name2-[[(Z)-docos-13-enoyl]amino]ethanesulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C24H47NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23-30(27,28)29/h9-10H,2-8,11-23H2,1H3,(H,25,26)(H,27,28,29)/b10-9-
InChIKeyMPNFQLMVPBGLGG-KTKRTIGZSA-N
XLogP6.59
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.71
LogP ≤ 56.59
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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Related Compounds

N-Methyl-N-oleoyltaurine
CID 6857837
Sodium N-methyl-N-oleoyltaurate
CID 23664721
2-(((5Z,8Z,11Z,14Z)-1-Oxo-5,8,11,14-eicosatetraen-1-yl)amino)ethanesulfonic acid
CID 42607331
Erucamidopropyl Hydroxysultaine
CID 134814657
N-Oleoyl taurine
CID 6437033
Oleamidopropyl Hydroxysultaine
CID 44152211
N-Nervonoyl Taurine
CID 71684549
Sodium 2-oleamido-1-ethanesulfonate
CID 23665636
2-[[(Z)-octadec-9-enoyl]amino]ethylsulfanylphosphonic acid
CID 10432332
2-[[(5E,9E)-2,6,10,14-tetramethylpentadeca-5,9,13-trienoyl]amino]ethanesulfonic acid
CID 134150562
Sodium linoleoyl methyl taurate
CID 23712984
N-Linoleoyl taurine
CID 52922081

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-docos-13-enoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(Z)-docos-13-enoyl]amino]ethanesulfonic acid (CID 101283569) is 2-[[(Z)-docos-13-enoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(Z)-docos-13-enoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(Z)-docos-13-enoyl]amino]ethanesulfonic acid is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[(Z)-docos-13-enoyl]amino]ethanesulfonic acid?
The InChIKey is MPNFQLMVPBGLGG-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H47NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23-30(27,28)29/h9-10H,2-8,11-23H2,1H3,(H,25,26)(H,27,28,29)/b10-9-.
What are the key properties of 2-[[(Z)-docos-13-enoyl]amino]ethanesulfonic acid?
2-[[(Z)-docos-13-enoyl]amino]ethanesulfonic acid has a molecular weight of 445.71 g/mol, XLogP of 6.59, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-docos-13-enoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 101283569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).