2-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H22BFO2S — CID 154814773

IUPAC2-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(CSc3ccc(F)cc3)cc2)OC1(C)C
InChIInChI=1S/C19H22BFO2S/c1-18(2)19(3,4)23-20(22-18)15-7-5-14(6-8-15)13-24-17-11-9-16(21)10-12-17/h5-12H,13H2,1-4H3
InChIKeyNTKKGSNRVXFOMR-UHFFFAOYSA-N
MW344.26 g/mol
LogP4.42
Rot. Bonds4

About 2-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 154814773) has the molecular formula C19H22BFO2S and a molecular weight of 344.26 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID154814773
Molecular FormulaC19H22BFO2S
Molecular Weight344.26 g/mol
Exact Mass344.14
IUPAC Name2-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(CSc3ccc(F)cc3)cc2)OC1(C)C
InChIInChI=1S/C19H22BFO2S/c1-18(2)19(3,4)23-20(22-18)15-7-5-14(6-8-15)13-24-17-11-9-16(21)10-12-17/h5-12H,13H2,1-4H3
InChIKeyNTKKGSNRVXFOMR-UHFFFAOYSA-N
XLogP4.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 154814773) is 2-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(CSc3ccc(F)cc3)cc2)OC1(C)C.
What is the InChIKey of 2-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is NTKKGSNRVXFOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BFO2S/c1-18(2)19(3,4)23-20(22-18)15-7-5-14(6-8-15)13-24-17-11-9-16(21)10-12-17/h5-12H,13H2,1-4H3.
What are the key properties of 2-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 344.26 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 154814773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).