[2-fluoro-3-(5-hydroxy-2-methyl-1-benzothiophen-6-yl)phenyl]boronic acid

C15H12BFO3S — CID 168829130

IUPAC[2-fluoro-3-(5-hydroxy-2-methyl-1-benzothiophen-6-yl)phenyl]boronic acid
SMILESCc1cc2cc(O)c(-c3cccc(B(O)O)c3F)cc2s1
InChIInChI=1S/C15H12BFO3S/c1-8-5-9-6-13(18)11(7-14(9)21-8)10-3-2-4-12(15(10)17)16(19)20/h2-7,18-20H,1H3
InChIKeyANCJASDLIUIAKY-UHFFFAOYSA-N
MW302.13 g/mol
LogP2.40
Rot. Bonds2

About [2-fluoro-3-(5-hydroxy-2-methyl-1-benzothiophen-6-yl)phenyl]boronic acid

[2-fluoro-3-(5-hydroxy-2-methyl-1-benzothiophen-6-yl)phenyl]boronic acid (PubChem CID 168829130) has the molecular formula C15H12BFO3S and a molecular weight of 302.13 g/mol. Its IUPAC name is [2-fluoro-3-(5-hydroxy-2-methyl-1-benzothiophen-6-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-3-(5-hydroxy-2-methyl-1-benzothiophen-6-yl)phenyl]boronic acid
PubChem CID168829130
Molecular FormulaC15H12BFO3S
Molecular Weight302.13 g/mol
Exact Mass302.06
IUPAC Name[2-fluoro-3-(5-hydroxy-2-methyl-1-benzothiophen-6-yl)phenyl]boronic acid
SMILESCc1cc2cc(O)c(-c3cccc(B(O)O)c3F)cc2s1
InChIInChI=1S/C15H12BFO3S/c1-8-5-9-6-13(18)11(7-14(9)21-8)10-3-2-4-12(15(10)17)16(19)20/h2-7,18-20H,1H3
InChIKeyANCJASDLIUIAKY-UHFFFAOYSA-N
XLogP2.40
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Hydroxy-2-methylphenyl)-1-benzothiophen-6-ol
CID 10999677
5-Hydroxymethylbenzo[b]thiophen-2-ylboronic acid
CID 44435712
2-Hydroxydibenzothiophene
CID 155625
3-Methylbenzo[b]thiophen-5-ol
CID 12575560
1,2-Dihydroxydibenzothiophene
CID 441151
3-[3-(4-Hydroxyphenyl)-1-benzothiophen-2-yl]phenol
CID 91970624
Zqsolxqzozonex-uhfffaoysa-
CID 1077196
2,8-Dihydroxydibenzothiophene
CID 1204339
Benzo[b]thiophene-5-ol, 2,3-dimethyl-
CID 23215480
3-(1-Benzothiophen-2-yl)phenol
CID 53218612
Raloxifene Impurity 22
CID 129734026
[5-(5-Fluoro-2-hydroxyphenyl)-2-hydroxyphenyl]-(2-methyl-1-benzothiophen-3-yl)methanethione
CID 136263901

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(5-hydroxy-2-methyl-1-benzothiophen-6-yl)phenyl]boronic acid?
The IUPAC name of [2-fluoro-3-(5-hydroxy-2-methyl-1-benzothiophen-6-yl)phenyl]boronic acid (CID 168829130) is [2-fluoro-3-(5-hydroxy-2-methyl-1-benzothiophen-6-yl)phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-3-(5-hydroxy-2-methyl-1-benzothiophen-6-yl)phenyl]boronic acid?
The canonical SMILES for [2-fluoro-3-(5-hydroxy-2-methyl-1-benzothiophen-6-yl)phenyl]boronic acid is Cc1cc2cc(O)c(-c3cccc(B(O)O)c3F)cc2s1.
What is the InChIKey of [2-fluoro-3-(5-hydroxy-2-methyl-1-benzothiophen-6-yl)phenyl]boronic acid?
The InChIKey is ANCJASDLIUIAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BFO3S/c1-8-5-9-6-13(18)11(7-14(9)21-8)10-3-2-4-12(15(10)17)16(19)20/h2-7,18-20H,1H3.
What are the key properties of [2-fluoro-3-(5-hydroxy-2-methyl-1-benzothiophen-6-yl)phenyl]boronic acid?
[2-fluoro-3-(5-hydroxy-2-methyl-1-benzothiophen-6-yl)phenyl]boronic acid has a molecular weight of 302.13 g/mol, XLogP of 2.40, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(5-hydroxy-2-methyl-1-benzothiophen-6-yl)phenyl]boronic acid is sourced from PubChem (CID 168829130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).