2-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H22BFO3S — CID 70649757

IUPAC2-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCCSc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C15H22BFO3S/c1-14(2)15(3,4)20-16(19-14)11-6-7-13(12(17)10-11)21-9-8-18-5/h6-7,10H,8-9H2,1-5H3
InChIKeyQBUNSPDOCFHOGE-UHFFFAOYSA-N
MW312.22 g/mol
LogP2.86
Rot. Bonds5

About 2-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 70649757) has the molecular formula C15H22BFO3S and a molecular weight of 312.22 g/mol. Its IUPAC name is 2-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID70649757
Molecular FormulaC15H22BFO3S
Molecular Weight312.22 g/mol
Exact Mass312.14
IUPAC Name2-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCCSc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C15H22BFO3S/c1-14(2)15(3,4)20-16(19-14)11-6-7-13(12(17)10-11)21-9-8-18-5/h6-7,10H,8-9H2,1-5H3
InChIKeyQBUNSPDOCFHOGE-UHFFFAOYSA-N
XLogP2.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 70649757) is 2-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COCCSc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of 2-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QBUNSPDOCFHOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BFO3S/c1-14(2)15(3,4)20-16(19-14)11-6-7-13(12(17)10-11)21-9-8-18-5/h6-7,10H,8-9H2,1-5H3.
What are the key properties of 2-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 312.22 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 70649757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).