(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid

C25H16BClO2S — CID 167364646

IUPAC(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid
SMILESOB(O)c1cccc2c1-c1ccc(Cl)cc1C21c2ccccc2Sc2ccccc21
InChIInChI=1S/C25H16BClO2S/c27-15-12-13-16-20(14-15)25(19-8-5-9-21(24(16)19)26(28)29)17-6-1-3-10-22(17)30-23-11-4-2-7-18(23)25/h1-14,28-29H
InChIKeyVQKPNIVCLVCWHK-UHFFFAOYSA-N
MW426.73 g/mol
LogP4.85
Rot. Bonds1

About (7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid

(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid (PubChem CID 167364646) has the molecular formula C25H16BClO2S and a molecular weight of 426.73 g/mol. Its IUPAC name is (7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid.

Molecular Properties

Compound Name(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid
PubChem CID167364646
Molecular FormulaC25H16BClO2S
Molecular Weight426.73 g/mol
Exact Mass426.07
IUPAC Name(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid
SMILESOB(O)c1cccc2c1-c1ccc(Cl)cc1C21c2ccccc2Sc2ccccc21
InChIInChI=1S/C25H16BClO2S/c27-15-12-13-16-20(14-15)25(19-8-5-9-21(24(16)19)26(28)29)17-6-1-3-10-22(17)30-23-11-4-2-7-18(23)25/h1-14,28-29H
InChIKeyVQKPNIVCLVCWHK-UHFFFAOYSA-N
XLogP4.85
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.73
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7-cyanospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid
CID 171588909
9-chlorospiro[benzo[a]phenalene-7,9'-thioxanthene]
CID 164794317
9,9'-spirobi[fluorene]-4'-ylboronic acid
CID 71249292
spiro[fluorene-9,9'-thioxanthene]-4'-ylboronic acid
CID 151126427
(9,9-diphenylfluoren-4-yl)boronic acid
CID 119081433
2'-chloro-5'-(3-chlorophenyl)-9,9'-spirobi[fluorene]
CID 137448777
5-bromo-2-chlorospiro[fluorene-9,9'-thioxanthene];4-(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)benzonitrile;(4-cyanophenyl)boronic acid;4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159702515
2-chloro-9,9-dimethylthioxanthene
CID 172804751
N-(9,9'-spirobi[fluorene]-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
CID 138477289
N,N-di(spiro[fluorene-9,9'-thioxanthene]-4-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine
CID 138477907
spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-4-ylboronic acid
CID 141481973
2-chloro-5-(4-chlorophenyl)-2',7'-dimethyl-9,9'-spirobi[fluorene]
CID 137448750

Frequently Asked Questions

What is the IUPAC name of (7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid?
The IUPAC name of (7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid (CID 167364646) is (7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid.
What is the SMILES notation for (7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid?
The canonical SMILES for (7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid is OB(O)c1cccc2c1-c1ccc(Cl)cc1C21c2ccccc2Sc2ccccc21.
What is the InChIKey of (7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid?
The InChIKey is VQKPNIVCLVCWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BClO2S/c27-15-12-13-16-20(14-15)25(19-8-5-9-21(24(16)19)26(28)29)17-6-1-3-10-22(17)30-23-11-4-2-7-18(23)25/h1-14,28-29H.
What are the key properties of (7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid?
(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid has a molecular weight of 426.73 g/mol, XLogP of 4.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid is sourced from PubChem (CID 167364646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).