2-methoxyethyl 2-(4-fluoro-3-formylphenyl)propane-2-sulfonate

C13H17FO5S — CID 151662428

IUPAC2-methoxyethyl 2-(4-fluoro-3-formylphenyl)propane-2-sulfonate
SMILESCOCCOS(=O)(=O)C(C)(C)c1ccc(F)c(C=O)c1
InChIInChI=1S/C13H17FO5S/c1-13(2,20(16,17)19-7-6-18-3)11-4-5-12(14)10(8-11)9-15/h4-5,8-9H,6-7H2,1-3H3
InChIKeyQWUYDBHCKDFQGI-UHFFFAOYSA-N
MW304.34 g/mol
LogP1.87
Rot. Bonds7

About 2-methoxyethyl 2-(4-fluoro-3-formylphenyl)propane-2-sulfonate

2-methoxyethyl 2-(4-fluoro-3-formylphenyl)propane-2-sulfonate (PubChem CID 151662428) has the molecular formula C13H17FO5S and a molecular weight of 304.34 g/mol. Its IUPAC name is 2-methoxyethyl 2-(4-fluoro-3-formylphenyl)propane-2-sulfonate.

Molecular Properties

Compound Name2-methoxyethyl 2-(4-fluoro-3-formylphenyl)propane-2-sulfonate
PubChem CID151662428
Molecular FormulaC13H17FO5S
Molecular Weight304.34 g/mol
Exact Mass304.08
IUPAC Name2-methoxyethyl 2-(4-fluoro-3-formylphenyl)propane-2-sulfonate
SMILESCOCCOS(=O)(=O)C(C)(C)c1ccc(F)c(C=O)c1
InChIInChI=1S/C13H17FO5S/c1-13(2,20(16,17)19-7-6-18-3)11-4-5-12(14)10(8-11)9-15/h4-5,8-9H,6-7H2,1-3H3
InChIKeyQWUYDBHCKDFQGI-UHFFFAOYSA-N
XLogP1.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[dimethoxy-(4-methoxyphenyl)methyl]-2-fluorobenzaldehyde
CID 86643140
ethane;2-fluoro-5-methylbenzaldehyde
CID 144639073
2-fluoro-5-(sulfanylmethyl)benzaldehyde
CID 118424921
N-(4-fluoro-3-formylphenyl)ethanesulfonamide
CID 58259141
5-butyl-2-fluorobenzaldehyde
CID 106659110
2-bromo-2-(4-fluoro-3-methylsulfonylphenyl)propanal
CID 174317958
2-chloro-6-fluoro-3-(2-methoxyethoxy)benzaldehyde
CID 59803816
2-fluoro-5-(2,2,2-trifluoroethoxy)benzaldehyde
CID 155798145
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479337
[2-fluoro-5-(trifluoromethyl)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane
CID 91401939
2,6-difluoro-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzaldehyde
CID 118455142

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-(4-fluoro-3-formylphenyl)propane-2-sulfonate?
The IUPAC name of 2-methoxyethyl 2-(4-fluoro-3-formylphenyl)propane-2-sulfonate (CID 151662428) is 2-methoxyethyl 2-(4-fluoro-3-formylphenyl)propane-2-sulfonate.
What is the SMILES notation for 2-methoxyethyl 2-(4-fluoro-3-formylphenyl)propane-2-sulfonate?
The canonical SMILES for 2-methoxyethyl 2-(4-fluoro-3-formylphenyl)propane-2-sulfonate is COCCOS(=O)(=O)C(C)(C)c1ccc(F)c(C=O)c1.
What is the InChIKey of 2-methoxyethyl 2-(4-fluoro-3-formylphenyl)propane-2-sulfonate?
The InChIKey is QWUYDBHCKDFQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO5S/c1-13(2,20(16,17)19-7-6-18-3)11-4-5-12(14)10(8-11)9-15/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 2-methoxyethyl 2-(4-fluoro-3-formylphenyl)propane-2-sulfonate?
2-methoxyethyl 2-(4-fluoro-3-formylphenyl)propane-2-sulfonate has a molecular weight of 304.34 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-(4-fluoro-3-formylphenyl)propane-2-sulfonate is sourced from PubChem (CID 151662428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).