1-ethenoxy-1-oxohexadecane-2-sulfonic acid

C18H34O5S — CID 18366437

IUPAC1-ethenoxy-1-oxohexadecane-2-sulfonic acid
SMILESC=COC(=O)C(CCCCCCCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C18H34O5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(24(20,21)22)18(19)23-4-2/h4,17H,2-3,5-16H2,1H3,(H,20,21,22)
InChIKeyUOBAGPFQUGCCKU-UHFFFAOYSA-N
MW362.53 g/mol
LogP5.02
Rot. Bonds16

About 1-ethenoxy-1-oxohexadecane-2-sulfonic acid

1-ethenoxy-1-oxohexadecane-2-sulfonic acid (PubChem CID 18366437) has the molecular formula C18H34O5S and a molecular weight of 362.53 g/mol. Its IUPAC name is 1-ethenoxy-1-oxohexadecane-2-sulfonic acid.

Molecular Properties

Compound Name1-ethenoxy-1-oxohexadecane-2-sulfonic acid
PubChem CID18366437
Molecular FormulaC18H34O5S
Molecular Weight362.53 g/mol
Exact Mass362.21
IUPAC Name1-ethenoxy-1-oxohexadecane-2-sulfonic acid
SMILESC=COC(=O)C(CCCCCCCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C18H34O5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(24(20,21)22)18(19)23-4-2/h4,17H,2-3,5-16H2,1H3,(H,20,21,22)
InChIKeyUOBAGPFQUGCCKU-UHFFFAOYSA-N
XLogP5.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.53
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid
CID 98160424
(2R)-1-ethoxy-1-oxododecane-2-sulfonic acid
CID 96570930
1-oxo-1-phosphanyloxydodecane-2-sulfonic acid
CID 139630899
1-hexoxy-1-oxododecane-2-sulfonic acid
CID 19930611
ethenyl 2-octyldecanoate
CID 88608702
1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid
CID 57317212
ethenyl 2-acetyloctadecanoate
CID 140533997
ethenyl acetate;octadecane
CID 161470611
ethenyl acetate;heptane
CID 19104449
potassium 2-sulfohexadecanoate
CID 87204101
sodium 2-sulfododecanoate
CID 23687743
calcium bis(2-sulfohexadecanoate)
CID 139656098

Frequently Asked Questions

What is the IUPAC name of 1-ethenoxy-1-oxohexadecane-2-sulfonic acid?
The IUPAC name of 1-ethenoxy-1-oxohexadecane-2-sulfonic acid (CID 18366437) is 1-ethenoxy-1-oxohexadecane-2-sulfonic acid.
What is the SMILES notation for 1-ethenoxy-1-oxohexadecane-2-sulfonic acid?
The canonical SMILES for 1-ethenoxy-1-oxohexadecane-2-sulfonic acid is C=COC(=O)C(CCCCCCCCCCCCCC)S(=O)(=O)O.
What is the InChIKey of 1-ethenoxy-1-oxohexadecane-2-sulfonic acid?
The InChIKey is UOBAGPFQUGCCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(24(20,21)22)18(19)23-4-2/h4,17H,2-3,5-16H2,1H3,(H,20,21,22).
What are the key properties of 1-ethenoxy-1-oxohexadecane-2-sulfonic acid?
1-ethenoxy-1-oxohexadecane-2-sulfonic acid has a molecular weight of 362.53 g/mol, XLogP of 5.02, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenoxy-1-oxohexadecane-2-sulfonic acid is sourced from PubChem (CID 18366437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).