1-ethenoxy-1,4-dioxo-4-phenylmethoxybutane-2-sulfonic acid

C13H14O7S — CID 101120292

IUPAC1-ethenoxy-1,4-dioxo-4-phenylmethoxybutane-2-sulfonic acid
SMILESC=COC(=O)C(CC(=O)OCc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C13H14O7S/c1-2-19-13(15)11(21(16,17)18)8-12(14)20-9-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H,16,17,18)
InChIKeyFXEABFNWNXVBMH-UHFFFAOYSA-N
MW314.31 g/mol
LogP1.06
Rot. Bonds7

About 1-ethenoxy-1,4-dioxo-4-phenylmethoxybutane-2-sulfonic acid

1-ethenoxy-1,4-dioxo-4-phenylmethoxybutane-2-sulfonic acid (PubChem CID 101120292) has the molecular formula C13H14O7S and a molecular weight of 314.31 g/mol. Its IUPAC name is 1-ethenoxy-1,4-dioxo-4-phenylmethoxybutane-2-sulfonic acid.

Molecular Properties

Compound Name1-ethenoxy-1,4-dioxo-4-phenylmethoxybutane-2-sulfonic acid
PubChem CID101120292
Molecular FormulaC13H14O7S
Molecular Weight314.31 g/mol
Exact Mass314.05
IUPAC Name1-ethenoxy-1,4-dioxo-4-phenylmethoxybutane-2-sulfonic acid
SMILESC=COC(=O)C(CC(=O)OCc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C13H14O7S/c1-2-19-13(15)11(21(16,17)18)8-12(14)20-9-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H,16,17,18)
InChIKeyFXEABFNWNXVBMH-UHFFFAOYSA-N
XLogP1.06
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3R)-3-hydroxypent-4-enoate
CID 101049169
benzyl (3S)-3-hydroxypent-4-enoate
CID 141136678
1-amino-2-hydroxy-4-oxo-4-phenylmethoxybutane-1-sulfonic acid
CID 150331821
bis(ethenyl) 3-phenylmethoxycarbonyloxypentanedioate
CID 23067928
bis(benzyl (3R)-3-aminobutanoate);sulfuric acid
CID 127256440
benzyl but-3-enoate
CID 11019385
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl (3R)-3-(hydroxymethyl)hex-5-enoate
CID 58474144
ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate;hydrochloride
CID 166177288
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 3-hydroxybutanoate
CID 562226
ethenoxymethylbenzene;ethenyl acetate
CID 70503458

Frequently Asked Questions

What is the IUPAC name of 1-ethenoxy-1,4-dioxo-4-phenylmethoxybutane-2-sulfonic acid?
The IUPAC name of 1-ethenoxy-1,4-dioxo-4-phenylmethoxybutane-2-sulfonic acid (CID 101120292) is 1-ethenoxy-1,4-dioxo-4-phenylmethoxybutane-2-sulfonic acid.
What is the SMILES notation for 1-ethenoxy-1,4-dioxo-4-phenylmethoxybutane-2-sulfonic acid?
The canonical SMILES for 1-ethenoxy-1,4-dioxo-4-phenylmethoxybutane-2-sulfonic acid is C=COC(=O)C(CC(=O)OCc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 1-ethenoxy-1,4-dioxo-4-phenylmethoxybutane-2-sulfonic acid?
The InChIKey is FXEABFNWNXVBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O7S/c1-2-19-13(15)11(21(16,17)18)8-12(14)20-9-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H,16,17,18).
What are the key properties of 1-ethenoxy-1,4-dioxo-4-phenylmethoxybutane-2-sulfonic acid?
1-ethenoxy-1,4-dioxo-4-phenylmethoxybutane-2-sulfonic acid has a molecular weight of 314.31 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenoxy-1,4-dioxo-4-phenylmethoxybutane-2-sulfonic acid is sourced from PubChem (CID 101120292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).