tert-butyl 2-fluoro-5-sulfanylbenzoate

C11H13FO2S — CID 107018184

IUPACtert-butyl 2-fluoro-5-sulfanylbenzoate
SMILESCC(C)(C)OC(=O)c1cc(S)ccc1F
InChIInChI=1S/C11H13FO2S/c1-11(2,3)14-10(13)8-6-7(15)4-5-9(8)12/h4-6,15H,1-3H3
InChIKeyIKGOEIBHDDHVRK-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.07
Rot. Bonds1

About tert-butyl 2-fluoro-5-sulfanylbenzoate

tert-butyl 2-fluoro-5-sulfanylbenzoate (PubChem CID 107018184) has the molecular formula C11H13FO2S and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl 2-fluoro-5-sulfanylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-fluoro-5-sulfanylbenzoate
PubChem CID107018184
Molecular FormulaC11H13FO2S
Molecular Weight228.29 g/mol
Exact Mass228.06
IUPAC Nametert-butyl 2-fluoro-5-sulfanylbenzoate
SMILESCC(C)(C)OC(=O)c1cc(S)ccc1F
InChIInChI=1S/C11H13FO2S/c1-11(2,3)14-10(13)8-6-7(15)4-5-9(8)12/h4-6,15H,1-3H3
InChIKeyIKGOEIBHDDHVRK-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 4-sulfanylbenzene-1,2-dicarboxylate
CID 138570997
tert-butyl 2-fluoro-5-sulfamoylbenzoate
CID 65380016
tert-butyl 2-fluoro-5-formamidobenzoate
CID 168651707
tert-butyl 2-fluoro-5-isocyanatobenzoate
CID 169355482
tert-butyl 3-fluoronaphthalene-2-carboxylate
CID 133061227
tert-butyl 5-fluoro-2-sulfanylbenzoate
CID 129078912
2-(2-methoxyethoxy)ethyl 2-fluoro-5-sulfanylbenzoate
CID 107019067
3-methoxypropyl 2-fluoro-5-sulfanylbenzoate
CID 107018250
2-fluoro-N-(2-methylbutan-2-yl)-5-sulfanylbenzamide
CID 107019385
2-fluoro-N-(3-methylpentan-3-yl)-5-sulfanylbenzamide
CID 114174609
tert-butyl 4-fluoro-2-hydroxy-3-iodobenzoate
CID 158323337
tert-butyl 2-fluoro-4-formylbenzoate
CID 86607392

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluoro-5-sulfanylbenzoate?
The IUPAC name of tert-butyl 2-fluoro-5-sulfanylbenzoate (CID 107018184) is tert-butyl 2-fluoro-5-sulfanylbenzoate.
What is the SMILES notation for tert-butyl 2-fluoro-5-sulfanylbenzoate?
The canonical SMILES for tert-butyl 2-fluoro-5-sulfanylbenzoate is CC(C)(C)OC(=O)c1cc(S)ccc1F.
What is the InChIKey of tert-butyl 2-fluoro-5-sulfanylbenzoate?
The InChIKey is IKGOEIBHDDHVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2S/c1-11(2,3)14-10(13)8-6-7(15)4-5-9(8)12/h4-6,15H,1-3H3.
What are the key properties of tert-butyl 2-fluoro-5-sulfanylbenzoate?
tert-butyl 2-fluoro-5-sulfanylbenzoate has a molecular weight of 228.29 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluoro-5-sulfanylbenzoate is sourced from PubChem (CID 107018184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).