2-(2-methoxyethoxy)ethyl 2-fluoro-5-sulfanylbenzoate

C12H15FO4S — CID 107019067

IUPAC2-(2-methoxyethoxy)ethyl 2-fluoro-5-sulfanylbenzoate
SMILESCOCCOCCOC(=O)c1cc(S)ccc1F
InChIInChI=1S/C12H15FO4S/c1-15-4-5-16-6-7-17-12(14)10-8-9(18)2-3-11(10)13/h2-3,8,18H,4-7H2,1H3
InChIKeyFAQCONUBUMWHPP-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.93
Rot. Bonds7

About 2-(2-methoxyethoxy)ethyl 2-fluoro-5-sulfanylbenzoate

2-(2-methoxyethoxy)ethyl 2-fluoro-5-sulfanylbenzoate (PubChem CID 107019067) has the molecular formula C12H15FO4S and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl 2-fluoro-5-sulfanylbenzoate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl 2-fluoro-5-sulfanylbenzoate
PubChem CID107019067
Molecular FormulaC12H15FO4S
Molecular Weight274.31 g/mol
Exact Mass274.07
IUPAC Name2-(2-methoxyethoxy)ethyl 2-fluoro-5-sulfanylbenzoate
SMILESCOCCOCCOC(=O)c1cc(S)ccc1F
InChIInChI=1S/C12H15FO4S/c1-15-4-5-16-6-7-17-12(14)10-8-9(18)2-3-11(10)13/h2-3,8,18H,4-7H2,1H3
InChIKeyFAQCONUBUMWHPP-UHFFFAOYSA-N
XLogP1.93
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-methoxypropyl 2-fluoro-5-sulfanylbenzoate
CID 107018250
2-(2-methoxyethoxy)ethyl 5-chloro-2-fluorobenzoate
CID 112689579
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2,5-dichlorobenzoate
CID 101066319
2-propoxyethyl 2-chloro-5-sulfanylbenzoate
CID 107018766
2-(2-methoxyethoxy)ethyl 3-sulfanylbenzoate
CID 107019065
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-amino-4-fluorobenzoate
CID 104563056
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-fluoropyridine-4-carboxylate
CID 105076040
(3-methoxyphenyl)methyl 2-fluoro-5-sulfanylbenzoate
CID 107018266
tert-butyl 2-fluoro-5-sulfanylbenzoate
CID 107018184
2-methoxyethyl 2,4-difluorobenzoate
CID 78830751
bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2,5-dibromobenzene-1,4-dicarboxylate
CID 58473536
2-methoxyethyl 2-fluoro-4-methylbenzoate
CID 79872980

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl 2-fluoro-5-sulfanylbenzoate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl 2-fluoro-5-sulfanylbenzoate (CID 107019067) is 2-(2-methoxyethoxy)ethyl 2-fluoro-5-sulfanylbenzoate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl 2-fluoro-5-sulfanylbenzoate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl 2-fluoro-5-sulfanylbenzoate is COCCOCCOC(=O)c1cc(S)ccc1F.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl 2-fluoro-5-sulfanylbenzoate?
The InChIKey is FAQCONUBUMWHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO4S/c1-15-4-5-16-6-7-17-12(14)10-8-9(18)2-3-11(10)13/h2-3,8,18H,4-7H2,1H3.
What are the key properties of 2-(2-methoxyethoxy)ethyl 2-fluoro-5-sulfanylbenzoate?
2-(2-methoxyethoxy)ethyl 2-fluoro-5-sulfanylbenzoate has a molecular weight of 274.31 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl 2-fluoro-5-sulfanylbenzoate is sourced from PubChem (CID 107019067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).