methyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate

C16H21BF2O4S — CID 140722302

IUPACmethyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C16H21BF2O4S/c1-9(14(20)21-6)24-13-11(18)7-10(8-12(13)19)17-22-15(2,3)16(4,5)23-17/h7-9H,1-6H3
InChIKeyZEFPMEIMNMYAEE-UHFFFAOYSA-N
MW358.22 g/mol
LogP2.92
Rot. Bonds4

About methyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate

methyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate (PubChem CID 140722302) has the molecular formula C16H21BF2O4S and a molecular weight of 358.22 g/mol. Its IUPAC name is methyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate
PubChem CID140722302
Molecular FormulaC16H21BF2O4S
Molecular Weight358.22 g/mol
Exact Mass358.12
IUPAC Namemethyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C16H21BF2O4S/c1-9(14(20)21-6)24-13-11(18)7-10(8-12(13)19)17-22-15(2,3)16(4,5)23-17/h7-9H,1-6H3
InChIKeyZEFPMEIMNMYAEE-UHFFFAOYSA-N
XLogP2.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate (CID 140722302) is methyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate is COC(=O)C(C)Sc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of methyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate?
The InChIKey is ZEFPMEIMNMYAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BF2O4S/c1-9(14(20)21-6)24-13-11(18)7-10(8-12(13)19)17-22-15(2,3)16(4,5)23-17/h7-9H,1-6H3.
What are the key properties of methyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate?
methyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate has a molecular weight of 358.22 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 140722302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).