2-anilinoethanesulfonic acid;(Z)-octadec-9-enoic acid

C26H45NO5S — CID 157138630

IUPAC2-anilinoethanesulfonic acid;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.O=S(=O)(O)CCNc1ccccc1
InChIInChI=1S/C18H34O2.C8H11NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;10-13(11,12)7-6-9-8-4-2-1-3-5-8/h9-10H,2-8,11-17H2,1H3,(H,19,20);1-5,9H,6-7H2,(H,10,11,12)/b10-9-;
InChIKeyAJXSHEJNEIQMDM-KVVVOXFISA-N
MW483.72 g/mol
LogP7.09
Rot. Bonds19

About 2-anilinoethanesulfonic acid;(Z)-octadec-9-enoic acid

2-anilinoethanesulfonic acid;(Z)-octadec-9-enoic acid (PubChem CID 157138630) has the molecular formula C26H45NO5S and a molecular weight of 483.72 g/mol. Its IUPAC name is 2-anilinoethanesulfonic acid;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name2-anilinoethanesulfonic acid;(Z)-octadec-9-enoic acid
PubChem CID157138630
Molecular FormulaC26H45NO5S
Molecular Weight483.72 g/mol
Exact Mass483.30
IUPAC Name2-anilinoethanesulfonic acid;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.O=S(=O)(O)CCNc1ccccc1
InChIInChI=1S/C18H34O2.C8H11NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;10-13(11,12)7-6-9-8-4-2-1-3-5-8/h9-10H,2-8,11-17H2,1H3,(H,19,20);1-5,9H,6-7H2,(H,10,11,12)/b10-9-;
InChIKeyAJXSHEJNEIQMDM-KVVVOXFISA-N
XLogP7.09
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.72
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-(methylamino)ethanesulfonic acid;(Z)-octadec-9-enoic acid
CID 134518287
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
2-(tetracos-15-enoylamino)ethanesulfonic acid
CID 53394525
(Z)-N-phenyloctadec-9-enamide
CID 5354590
2-[[(Z)-octadec-9-enoyl]amino]ethanesulfonic acid
CID 6437033
N-phenyldocos-13-enamide
CID 54224492
octadec-9-enoic acid;phenylmethanol
CID 67916229
dilithium;hydride;(Z)-octadec-9-enoic acid
CID 174491446
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;(Z)-octadec-9-enoic acid;octanoic acid
CID 160959811
(Z)-henicos-10-enoic acid
CID 171117696

Frequently Asked Questions

What is the IUPAC name of 2-anilinoethanesulfonic acid;(Z)-octadec-9-enoic acid?
The IUPAC name of 2-anilinoethanesulfonic acid;(Z)-octadec-9-enoic acid (CID 157138630) is 2-anilinoethanesulfonic acid;(Z)-octadec-9-enoic acid.
What is the SMILES notation for 2-anilinoethanesulfonic acid;(Z)-octadec-9-enoic acid?
The canonical SMILES for 2-anilinoethanesulfonic acid;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.O=S(=O)(O)CCNc1ccccc1.
What is the InChIKey of 2-anilinoethanesulfonic acid;(Z)-octadec-9-enoic acid?
The InChIKey is AJXSHEJNEIQMDM-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C8H11NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;10-13(11,12)7-6-9-8-4-2-1-3-5-8/h9-10H,2-8,11-17H2,1H3,(H,19,20);1-5,9H,6-7H2,(H,10,11,12)/b10-9-;.
What are the key properties of 2-anilinoethanesulfonic acid;(Z)-octadec-9-enoic acid?
2-anilinoethanesulfonic acid;(Z)-octadec-9-enoic acid has a molecular weight of 483.72 g/mol, XLogP of 7.09, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilinoethanesulfonic acid;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 157138630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).