[1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]boronic acid

C14H11BFNO6S — CID 131736270

IUPAC[1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]boronic acid
SMILESO=S(=O)(c1ccc(O)cc1F)n1ccc2c(O)cc(B(O)O)cc21
InChIInChI=1S/C14H11BFNO6S/c16-11-7-9(18)1-2-14(11)24(22,23)17-4-3-10-12(17)5-8(15(20)21)6-13(10)19/h1-7,18-21H
InChIKeyCYQFYTIOEBFRKQ-UHFFFAOYSA-N
MW351.12 g/mol
LogP0.11
Rot. Bonds3

About [1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]boronic acid

[1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]boronic acid (PubChem CID 131736270) has the molecular formula C14H11BFNO6S and a molecular weight of 351.12 g/mol. Its IUPAC name is [1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]boronic acid.

Molecular Properties

Compound Name[1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]boronic acid
PubChem CID131736270
Molecular FormulaC14H11BFNO6S
Molecular Weight351.12 g/mol
Exact Mass351.04
IUPAC Name[1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]boronic acid
SMILESO=S(=O)(c1ccc(O)cc1F)n1ccc2c(O)cc(B(O)O)cc21
InChIInChI=1S/C14H11BFNO6S/c16-11-7-9(18)1-2-14(11)24(22,23)17-4-3-10-12(17)5-8(15(20)21)6-13(10)19/h1-7,18-21H
InChIKeyCYQFYTIOEBFRKQ-UHFFFAOYSA-N
XLogP0.11
TPSA119.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.12
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(Benzenesulfonyl)-1H-indol-4-ol
CID 13437718
4-(4-methoxy-1H-indol-1-ylsulfonyl)benzenamine
CID 44413494
1-Benzenesulfonyl-3-(2-dimethylamino-ethyl)-1H-indol-5-ol
CID 9841077
4-methoxy-1-(phenylsulfonyl)-1H-indole
CID 15256441
2-(4-methoxy-1-(phenylsulfonyl)-1H-indol-3-yl)-N,N-dimethylethanamine
CID 44420491
Aldose reductase-IN-4
CID 162665395
4-Indol-1-ylsulfonylphenol
CID 23374741
4-[[5-Fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-2,6-dimethylphenol
CID 172462487
2-Indol-1-ylsulfonylphenol
CID 162668825
1-(Phenylsulfonyl)-1H-indol-5-ol
CID 9970513
1-(4-Methylphenyl)sulfonylindol-5-ol
CID 53242345
[1-(Benzenesulfonyl)indol-3-yl] trifluoromethanesulfonate
CID 11101544

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]boronic acid?
The IUPAC name of [1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]boronic acid (CID 131736270) is [1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]boronic acid.
What is the SMILES notation for [1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]boronic acid?
The canonical SMILES for [1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]boronic acid is O=S(=O)(c1ccc(O)cc1F)n1ccc2c(O)cc(B(O)O)cc21.
What is the InChIKey of [1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]boronic acid?
The InChIKey is CYQFYTIOEBFRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BFNO6S/c16-11-7-9(18)1-2-14(11)24(22,23)17-4-3-10-12(17)5-8(15(20)21)6-13(10)19/h1-7,18-21H.
What are the key properties of [1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]boronic acid?
[1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]boronic acid has a molecular weight of 351.12 g/mol, XLogP of 0.11, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]boronic acid is sourced from PubChem (CID 131736270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).