tert-butyl 2-fluorosulfanylbenzoate

C11H13FO2S — CID 175320456

IUPACtert-butyl 2-fluorosulfanylbenzoate
SMILESCC(C)(C)OC(=O)c1ccccc1SF
InChIInChI=1S/C11H13FO2S/c1-11(2,3)14-10(13)8-6-4-5-7-9(8)15-12/h4-7H,1-3H3
InChIKeyREOKMAJTHFVDOM-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.62
Rot. Bonds2

About tert-butyl 2-fluorosulfanylbenzoate

tert-butyl 2-fluorosulfanylbenzoate (PubChem CID 175320456) has the molecular formula C11H13FO2S and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl 2-fluorosulfanylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-fluorosulfanylbenzoate
PubChem CID175320456
Molecular FormulaC11H13FO2S
Molecular Weight228.29 g/mol
Exact Mass228.06
IUPAC Nametert-butyl 2-fluorosulfanylbenzoate
SMILESCC(C)(C)OC(=O)c1ccccc1SF
InChIInChI=1S/C11H13FO2S/c1-11(2,3)14-10(13)8-6-4-5-7-9(8)15-12/h4-7H,1-3H3
InChIKeyREOKMAJTHFVDOM-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 71111006
CID 71111006
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CID 133061227
tert-butyl 2-[[(2S)-1-methoxypropan-2-yl]amino]benzoate
CID 150504072
tert-butyl 2-(2-methoxy-2-oxoethoxy)benzoate
CID 134353565
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluorosulfanylbenzoate?
The IUPAC name of tert-butyl 2-fluorosulfanylbenzoate (CID 175320456) is tert-butyl 2-fluorosulfanylbenzoate.
What is the SMILES notation for tert-butyl 2-fluorosulfanylbenzoate?
The canonical SMILES for tert-butyl 2-fluorosulfanylbenzoate is CC(C)(C)OC(=O)c1ccccc1SF.
What is the InChIKey of tert-butyl 2-fluorosulfanylbenzoate?
The InChIKey is REOKMAJTHFVDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2S/c1-11(2,3)14-10(13)8-6-4-5-7-9(8)15-12/h4-7H,1-3H3.
What are the key properties of tert-butyl 2-fluorosulfanylbenzoate?
tert-butyl 2-fluorosulfanylbenzoate has a molecular weight of 228.29 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluorosulfanylbenzoate is sourced from PubChem (CID 175320456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).