(7-ethoxy-4,6-difluorodibenzothiophen-3-yl)oxyboronic acid

C14H11BF2O4S — CID 172852469

IUPAC(7-ethoxy-4,6-difluorodibenzothiophen-3-yl)oxyboronic acid
SMILESCCOc1ccc2c(sc3c(F)c(OB(O)O)ccc32)c1F
InChIInChI=1S/C14H11BF2O4S/c1-2-20-9-5-3-7-8-4-6-10(21-15(18)19)12(17)14(8)22-13(7)11(9)16/h3-6,18-19H,2H2,1H3
InChIKeyYGEYGLXQIFXDTP-UHFFFAOYSA-N
MW324.11 g/mol
LogP3.08
Rot. Bonds4

About (7-ethoxy-4,6-difluorodibenzothiophen-3-yl)oxyboronic acid

(7-ethoxy-4,6-difluorodibenzothiophen-3-yl)oxyboronic acid (PubChem CID 172852469) has the molecular formula C14H11BF2O4S and a molecular weight of 324.11 g/mol. Its IUPAC name is (7-ethoxy-4,6-difluorodibenzothiophen-3-yl)oxyboronic acid.

Molecular Properties

Compound Name(7-ethoxy-4,6-difluorodibenzothiophen-3-yl)oxyboronic acid
PubChem CID172852469
Molecular FormulaC14H11BF2O4S
Molecular Weight324.11 g/mol
Exact Mass324.04
IUPAC Name(7-ethoxy-4,6-difluorodibenzothiophen-3-yl)oxyboronic acid
SMILESCCOc1ccc2c(sc3c(F)c(OB(O)O)ccc32)c1F
InChIInChI=1S/C14H11BF2O4S/c1-2-20-9-5-3-7-8-4-6-10(21-15(18)19)12(17)14(8)22-13(7)11(9)16/h3-6,18-19H,2H2,1H3
InChIKeyYGEYGLXQIFXDTP-UHFFFAOYSA-N
XLogP3.08
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.11
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4,6-difluoro-7-(4-methylpentoxy)dibenzothiophene
CID 125470974
3-(cyclopent-3-en-1-ylmethoxy)-7-ethoxy-4,6-difluorodibenzothiophene
CID 170293379
3-(cyclopropylmethyl)-7-ethoxy-4,6-difluorodibenzothiophene
CID 138465048
[2,3-difluoro-4-(methoxymethoxy)phenoxy]boronic acid
CID 142634307
3-butoxy-4,6-difluoro-7-propoxydibenzothiophene
CID 118458302
3-butoxy-4,6-difluoro-7-hexoxydibenzothiophene
CID 118458309
3-butoxy-4,6-difluoro-7-methoxydibenzothiophene
CID 118458293
(3-ethoxy-2-fluoro-6-methoxyphenyl)boronic acid
CID 164895481
4,6-difluoro-3,7-dimethoxydibenzothiophene;ethane
CID 159323591
(2-fluoro-3-methoxy-4-methylphenoxy)boronic acid
CID 142696203
3-(2,3-difluoro-4-methylphenoxy)-4,6-difluoro-7-methyldibenzothiophene
CID 118458286
4,6-difluoro-7-methoxydibenzothiophen-3-ol
CID 131993041

Frequently Asked Questions

What is the IUPAC name of (7-ethoxy-4,6-difluorodibenzothiophen-3-yl)oxyboronic acid?
The IUPAC name of (7-ethoxy-4,6-difluorodibenzothiophen-3-yl)oxyboronic acid (CID 172852469) is (7-ethoxy-4,6-difluorodibenzothiophen-3-yl)oxyboronic acid.
What is the SMILES notation for (7-ethoxy-4,6-difluorodibenzothiophen-3-yl)oxyboronic acid?
The canonical SMILES for (7-ethoxy-4,6-difluorodibenzothiophen-3-yl)oxyboronic acid is CCOc1ccc2c(sc3c(F)c(OB(O)O)ccc32)c1F.
What is the InChIKey of (7-ethoxy-4,6-difluorodibenzothiophen-3-yl)oxyboronic acid?
The InChIKey is YGEYGLXQIFXDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BF2O4S/c1-2-20-9-5-3-7-8-4-6-10(21-15(18)19)12(17)14(8)22-13(7)11(9)16/h3-6,18-19H,2H2,1H3.
What are the key properties of (7-ethoxy-4,6-difluorodibenzothiophen-3-yl)oxyboronic acid?
(7-ethoxy-4,6-difluorodibenzothiophen-3-yl)oxyboronic acid has a molecular weight of 324.11 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethoxy-4,6-difluorodibenzothiophen-3-yl)oxyboronic acid is sourced from PubChem (CID 172852469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).