tert-butyl 5-fluoro-2-sulfanylbenzoate

C11H13FO2S — CID 129078912

IUPACtert-butyl 5-fluoro-2-sulfanylbenzoate
SMILESCC(C)(C)OC(=O)c1cc(F)ccc1S
InChIInChI=1S/C11H13FO2S/c1-11(2,3)14-10(13)8-6-7(12)4-5-9(8)15/h4-6,15H,1-3H3
InChIKeyMSURJICUPHPOQK-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.07
Rot. Bonds1

About tert-butyl 5-fluoro-2-sulfanylbenzoate

tert-butyl 5-fluoro-2-sulfanylbenzoate (PubChem CID 129078912) has the molecular formula C11H13FO2S and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl 5-fluoro-2-sulfanylbenzoate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-2-sulfanylbenzoate
PubChem CID129078912
Molecular FormulaC11H13FO2S
Molecular Weight228.29 g/mol
Exact Mass228.06
IUPAC Nametert-butyl 5-fluoro-2-sulfanylbenzoate
SMILESCC(C)(C)OC(=O)c1cc(F)ccc1S
InChIInChI=1S/C11H13FO2S/c1-11(2,3)14-10(13)8-6-7(12)4-5-9(8)15/h4-6,15H,1-3H3
InChIKeyMSURJICUPHPOQK-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-2-sulfanylbenzoate?
The IUPAC name of tert-butyl 5-fluoro-2-sulfanylbenzoate (CID 129078912) is tert-butyl 5-fluoro-2-sulfanylbenzoate.
What is the SMILES notation for tert-butyl 5-fluoro-2-sulfanylbenzoate?
The canonical SMILES for tert-butyl 5-fluoro-2-sulfanylbenzoate is CC(C)(C)OC(=O)c1cc(F)ccc1S.
What is the InChIKey of tert-butyl 5-fluoro-2-sulfanylbenzoate?
The InChIKey is MSURJICUPHPOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2S/c1-11(2,3)14-10(13)8-6-7(12)4-5-9(8)15/h4-6,15H,1-3H3.
What are the key properties of tert-butyl 5-fluoro-2-sulfanylbenzoate?
tert-butyl 5-fluoro-2-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 5-fluoro-2-sulfanylbenzoate is sourced from PubChem (CID 129078912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).