methyl 3-fluorosulfanylbenzoate

C8H7FO2S — CID 139540027

IUPACmethyl 3-fluorosulfanylbenzoate
SMILESCOC(=O)c1cccc(SF)c1
InChIInChI=1S/C8H7FO2S/c1-11-8(10)6-3-2-4-7(5-6)12-9/h2-5H,1H3
InChIKeyYTSGAYWBYOKTJJ-UHFFFAOYSA-N
MW186.21 g/mol
LogP2.45
Rot. Bonds2

About methyl 3-fluorosulfanylbenzoate

methyl 3-fluorosulfanylbenzoate (PubChem CID 139540027) has the molecular formula C8H7FO2S and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 3-fluorosulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-fluorosulfanylbenzoate
PubChem CID139540027
Molecular FormulaC8H7FO2S
Molecular Weight186.21 g/mol
Exact Mass186.02
IUPAC Namemethyl 3-fluorosulfanylbenzoate
SMILESCOC(=O)c1cccc(SF)c1
InChIInChI=1S/C8H7FO2S/c1-11-8(10)6-3-2-4-7(5-6)12-9/h2-5H,1H3
InChIKeyYTSGAYWBYOKTJJ-UHFFFAOYSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 70265363
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methyl 3-(4-methoxyphenyl)sulfanylbenzoate
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methyl 3-fluorobenzoate
CID 521184
methyl 3-fluorosulfanyl-5-hydroxybenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluorosulfanylbenzoate?
The IUPAC name of methyl 3-fluorosulfanylbenzoate (CID 139540027) is methyl 3-fluorosulfanylbenzoate.
What is the SMILES notation for methyl 3-fluorosulfanylbenzoate?
The canonical SMILES for methyl 3-fluorosulfanylbenzoate is COC(=O)c1cccc(SF)c1.
What is the InChIKey of methyl 3-fluorosulfanylbenzoate?
The InChIKey is YTSGAYWBYOKTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO2S/c1-11-8(10)6-3-2-4-7(5-6)12-9/h2-5H,1H3.
What are the key properties of methyl 3-fluorosulfanylbenzoate?
methyl 3-fluorosulfanylbenzoate has a molecular weight of 186.21 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluorosulfanylbenzoate is sourced from PubChem (CID 139540027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).