2-hydroxyethanesulfonic acid;(Z)-octadec-9-enamide

C20H41NO5S — CID 174421600

IUPAC2-hydroxyethanesulfonic acid;(Z)-octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(N)=O.O=S(=O)(O)CCO
InChIInChI=1S/C18H35NO.C2H6O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-7(4,5)6/h9-10H,2-8,11-17H2,1H3,(H2,19,20);3H,1-2H2,(H,4,5,6)/b10-9-;
InChIKeyWITVPWHXROEXCO-KVVVOXFISA-N
MW407.62 g/mol
LogP4.38
Rot. Bonds17

About 2-hydroxyethanesulfonic acid;(Z)-octadec-9-enamide

2-hydroxyethanesulfonic acid;(Z)-octadec-9-enamide (PubChem CID 174421600) has the molecular formula C20H41NO5S and a molecular weight of 407.62 g/mol. Its IUPAC name is 2-hydroxyethanesulfonic acid;(Z)-octadec-9-enamide.

Molecular Properties

Compound Name2-hydroxyethanesulfonic acid;(Z)-octadec-9-enamide
PubChem CID174421600
Molecular FormulaC20H41NO5S
Molecular Weight407.62 g/mol
Exact Mass407.27
IUPAC Name2-hydroxyethanesulfonic acid;(Z)-octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(N)=O.O=S(=O)(O)CCO
InChIInChI=1S/C18H35NO.C2H6O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-7(4,5)6/h9-10H,2-8,11-17H2,1H3,(H2,19,20);3H,1-2H2,(H,4,5,6)/b10-9-;
InChIKeyWITVPWHXROEXCO-KVVVOXFISA-N
XLogP4.38
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.62
LogP ≤ 54.38
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

(Z)-octadec-9-enamide;propan-1-ol
CID 174914657
sodium;hydride;(Z)-octadec-9-enamide;sulfuric acid
CID 174552501
(E)-icos-11-enamide
CID 5365373
octadec-9-enamide
CID 75990485
octadec-8-enamide
CID 57212690
(Z)-tetratriacont-9-enamide
CID 86624387
(Z)-tricos-15-enamide
CID 155109212
(Z)-(113C)octadec-9-enamide
CID 175811454
(Z)-octadec-9-enamide;platinum
CID 174872668
(Z)-octadec-9-enamide;hydrobromide
CID 146504042
indigane;(Z)-octadec-9-enamide
CID 174921402
ethanamine;(Z)-octadec-9-enamide
CID 174881781

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethanesulfonic acid;(Z)-octadec-9-enamide?
The IUPAC name of 2-hydroxyethanesulfonic acid;(Z)-octadec-9-enamide (CID 174421600) is 2-hydroxyethanesulfonic acid;(Z)-octadec-9-enamide.
What is the SMILES notation for 2-hydroxyethanesulfonic acid;(Z)-octadec-9-enamide?
The canonical SMILES for 2-hydroxyethanesulfonic acid;(Z)-octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(N)=O.O=S(=O)(O)CCO.
What is the InChIKey of 2-hydroxyethanesulfonic acid;(Z)-octadec-9-enamide?
The InChIKey is WITVPWHXROEXCO-KVVVOXFISA-N. The full InChI is InChI=1S/C18H35NO.C2H6O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-7(4,5)6/h9-10H,2-8,11-17H2,1H3,(H2,19,20);3H,1-2H2,(H,4,5,6)/b10-9-;.
What are the key properties of 2-hydroxyethanesulfonic acid;(Z)-octadec-9-enamide?
2-hydroxyethanesulfonic acid;(Z)-octadec-9-enamide has a molecular weight of 407.62 g/mol, XLogP of 4.38, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethanesulfonic acid;(Z)-octadec-9-enamide is sourced from PubChem (CID 174421600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).