methyl 2-aminoethanesulfonate;(Z)-octadec-9-enoic acid

C21H43NO5S — CID 158920167

IUPACmethyl 2-aminoethanesulfonate;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.COS(=O)(=O)CCN
InChIInChI=1S/C18H34O2.C3H9NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-7-8(5,6)3-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-4H2,1H3/b10-9-;
InChIKeyJHSVCPAYRKYFFU-KVVVOXFISA-N
MW421.64 g/mol
LogP5.03
Rot. Bonds18

About methyl 2-aminoethanesulfonate;(Z)-octadec-9-enoic acid

methyl 2-aminoethanesulfonate;(Z)-octadec-9-enoic acid (PubChem CID 158920167) has the molecular formula C21H43NO5S and a molecular weight of 421.64 g/mol. Its IUPAC name is methyl 2-aminoethanesulfonate;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Namemethyl 2-aminoethanesulfonate;(Z)-octadec-9-enoic acid
PubChem CID158920167
Molecular FormulaC21H43NO5S
Molecular Weight421.64 g/mol
Exact Mass421.29
IUPAC Namemethyl 2-aminoethanesulfonate;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.COS(=O)(=O)CCN
InChIInChI=1S/C18H34O2.C3H9NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-7-8(5,6)3-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-4H2,1H3/b10-9-;
InChIKeyJHSVCPAYRKYFFU-KVVVOXFISA-N
XLogP5.03
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.64
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

bis(octadec-9-enoic acid);propane-1,3-diamine
CID 173374697
dodecan-1-amine;octadec-9-enoic acid
CID 71446756
hexadecanoic acid;octadec-9-en-1-amine
CID 74935183
(Z)-octadec-9-enoic acid;tetradecan-1-amine
CID 173122543
methyl (Z)-3-oxoicos-11-ene-1-sulfonate
CID 174643406
tris(2-aminoethanol);(Z)-octadec-9-enoic acid
CID 158956613
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
(E)-octadec-8-enoic acid
CID 5282758
(Z)-icos-10-enoic acid
CID 14513469
(Z)-hexadec-6-enoic acid;bis((Z)-hexadec-9-enoic acid)
CID 87285116

Frequently Asked Questions

What is the IUPAC name of methyl 2-aminoethanesulfonate;(Z)-octadec-9-enoic acid?
The IUPAC name of methyl 2-aminoethanesulfonate;(Z)-octadec-9-enoic acid (CID 158920167) is methyl 2-aminoethanesulfonate;(Z)-octadec-9-enoic acid.
What is the SMILES notation for methyl 2-aminoethanesulfonate;(Z)-octadec-9-enoic acid?
The canonical SMILES for methyl 2-aminoethanesulfonate;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.COS(=O)(=O)CCN.
What is the InChIKey of methyl 2-aminoethanesulfonate;(Z)-octadec-9-enoic acid?
The InChIKey is JHSVCPAYRKYFFU-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C3H9NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-7-8(5,6)3-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-4H2,1H3/b10-9-;.
What are the key properties of methyl 2-aminoethanesulfonate;(Z)-octadec-9-enoic acid?
methyl 2-aminoethanesulfonate;(Z)-octadec-9-enoic acid has a molecular weight of 421.64 g/mol, XLogP of 5.03, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-aminoethanesulfonate;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 158920167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).