(2-naphtho[2,1-b][1]benzothiol-11-ylphenyl)boronic acid

C22H15BO2S — CID 142752830

IUPAC(2-naphtho[2,1-b][1]benzothiol-11-ylphenyl)boronic acid
SMILESOB(O)c1ccccc1-c1cccc2sc3ccc4ccccc4c3c12
InChIInChI=1S/C22H15BO2S/c24-23(25)18-10-4-3-8-16(18)17-9-5-11-19-22(17)21-15-7-2-1-6-14(15)12-13-20(21)26-19/h1-13,24-25H
InChIKeyUYJKODRXSGJPHP-UHFFFAOYSA-N
MW354.24 g/mol
LogP4.55
Rot. Bonds2

About (2-naphtho[2,1-b][1]benzothiol-11-ylphenyl)boronic acid

(2-naphtho[2,1-b][1]benzothiol-11-ylphenyl)boronic acid (PubChem CID 142752830) has the molecular formula C22H15BO2S and a molecular weight of 354.24 g/mol. Its IUPAC name is (2-naphtho[2,1-b][1]benzothiol-11-ylphenyl)boronic acid.

Molecular Properties

Compound Name(2-naphtho[2,1-b][1]benzothiol-11-ylphenyl)boronic acid
PubChem CID142752830
Molecular FormulaC22H15BO2S
Molecular Weight354.24 g/mol
Exact Mass354.09
IUPAC Name(2-naphtho[2,1-b][1]benzothiol-11-ylphenyl)boronic acid
SMILESOB(O)c1ccccc1-c1cccc2sc3ccc4ccccc4c3c12
InChIInChI=1S/C22H15BO2S/c24-23(25)18-10-4-3-8-16(18)17-9-5-11-19-22(17)21-15-7-2-1-6-14(15)12-13-20(21)26-19/h1-13,24-25H
InChIKeyUYJKODRXSGJPHP-UHFFFAOYSA-N
XLogP4.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 54.55
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

(2-naphthalen-1-ylphenyl)boronic acid
CID 66736681
11-[3-[3-(3-methylphenyl)phenyl]phenyl]naphtho[2,1-b][1]benzothiole
CID 142294051
9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-11-ylboronic acid
CID 159933619
11-chloronaphtho[2,1-b][1]benzothiole
CID 166503443
(2-pyren-1-ylphenyl)boronic acid
CID 87586549
(2-dibenzothiophen-3-ylphenyl)boronic acid
CID 142752826
(10-phenylnaphtho[2,1-b][1]benzothiol-8-yl)boronic acid
CID 164799797
(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid
CID 142752823
(7-dibenzothiophen-3-yldibenzothiophen-1-yl)boronic acid
CID 170529242
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphtho[2,1-b][1]benzothiol-11-ylphenyl]benzo[b]carbazole
CID 155474916
(5-naphtho[2,1-b][1]benzofuran-10-ylnaphthalen-1-yl)boronic acid
CID 164799821
5-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-naphtho[2,1-b][1]benzothiol-11-ylphenyl]benzo[b]carbazole
CID 155474859

Frequently Asked Questions

What is the IUPAC name of (2-naphtho[2,1-b][1]benzothiol-11-ylphenyl)boronic acid?
The IUPAC name of (2-naphtho[2,1-b][1]benzothiol-11-ylphenyl)boronic acid (CID 142752830) is (2-naphtho[2,1-b][1]benzothiol-11-ylphenyl)boronic acid.
What is the SMILES notation for (2-naphtho[2,1-b][1]benzothiol-11-ylphenyl)boronic acid?
The canonical SMILES for (2-naphtho[2,1-b][1]benzothiol-11-ylphenyl)boronic acid is OB(O)c1ccccc1-c1cccc2sc3ccc4ccccc4c3c12.
What is the InChIKey of (2-naphtho[2,1-b][1]benzothiol-11-ylphenyl)boronic acid?
The InChIKey is UYJKODRXSGJPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BO2S/c24-23(25)18-10-4-3-8-16(18)17-9-5-11-19-22(17)21-15-7-2-1-6-14(15)12-13-20(21)26-19/h1-13,24-25H.
What are the key properties of (2-naphtho[2,1-b][1]benzothiol-11-ylphenyl)boronic acid?
(2-naphtho[2,1-b][1]benzothiol-11-ylphenyl)boronic acid has a molecular weight of 354.24 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-naphtho[2,1-b][1]benzothiol-11-ylphenyl)boronic acid is sourced from PubChem (CID 142752830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).