(2,3,4,5,6-pentafluorophenoxy)boronic acid;2-propan-2-ylthioxanthen-9-one

C22H16BF5O4S — CID 175736436

IUPAC(2,3,4,5,6-pentafluorophenoxy)boronic acid;2-propan-2-ylthioxanthen-9-one
SMILESCC(C)c1ccc2sc3ccccc3c(=O)c2c1.OB(O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H14OS.C6H2BF5O3/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15;8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h3-10H,1-2H3;13-14H
InChIKeySEYRCZLEHZVTSU-UHFFFAOYSA-N
MW482.24 g/mol
LogP5.27
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenoxy)boronic acid;2-propan-2-ylthioxanthen-9-one

(2,3,4,5,6-pentafluorophenoxy)boronic acid;2-propan-2-ylthioxanthen-9-one (PubChem CID 175736436) has the molecular formula C22H16BF5O4S and a molecular weight of 482.24 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenoxy)boronic acid;2-propan-2-ylthioxanthen-9-one.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenoxy)boronic acid;2-propan-2-ylthioxanthen-9-one
PubChem CID175736436
Molecular FormulaC22H16BF5O4S
Molecular Weight482.24 g/mol
Exact Mass482.08
IUPAC Name(2,3,4,5,6-pentafluorophenoxy)boronic acid;2-propan-2-ylthioxanthen-9-one
SMILESCC(C)c1ccc2sc3ccccc3c(=O)c2c1.OB(O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H14OS.C6H2BF5O3/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15;8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h3-10H,1-2H3;13-14H
InChIKeySEYRCZLEHZVTSU-UHFFFAOYSA-N
XLogP5.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.24
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenoxy)boronic acid;2-propan-2-ylthioxanthen-9-one?
The IUPAC name of (2,3,4,5,6-pentafluorophenoxy)boronic acid;2-propan-2-ylthioxanthen-9-one (CID 175736436) is (2,3,4,5,6-pentafluorophenoxy)boronic acid;2-propan-2-ylthioxanthen-9-one.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenoxy)boronic acid;2-propan-2-ylthioxanthen-9-one?
The canonical SMILES for (2,3,4,5,6-pentafluorophenoxy)boronic acid;2-propan-2-ylthioxanthen-9-one is CC(C)c1ccc2sc3ccccc3c(=O)c2c1.OB(O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenoxy)boronic acid;2-propan-2-ylthioxanthen-9-one?
The InChIKey is SEYRCZLEHZVTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14OS.C6H2BF5O3/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15;8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h3-10H,1-2H3;13-14H.
What are the key properties of (2,3,4,5,6-pentafluorophenoxy)boronic acid;2-propan-2-ylthioxanthen-9-one?
(2,3,4,5,6-pentafluorophenoxy)boronic acid;2-propan-2-ylthioxanthen-9-one has a molecular weight of 482.24 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenoxy)boronic acid;2-propan-2-ylthioxanthen-9-one is sourced from PubChem (CID 175736436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).