3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-ol

C13H14BrF2O3PS — CID 168954953

IUPAC3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-ol
SMILESCCOP(OCC)C(F)(F)c1sc2ccc(O)cc2c1Br
InChIInChI=1S/C13H14BrF2O3PS/c1-3-18-20(19-4-2)13(15,16)12-11(14)9-7-8(17)5-6-10(9)21-12/h5-7,17H,3-4H2,1-2H3
InChIKeyRPXSZAHWGXWOFI-UHFFFAOYSA-N
MW399.19 g/mol
LogP5.80
Rot. Bonds6

About 3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-ol

3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-ol (PubChem CID 168954953) has the molecular formula C13H14BrF2O3PS and a molecular weight of 399.19 g/mol. Its IUPAC name is 3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-ol.

Molecular Properties

Compound Name3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-ol
PubChem CID168954953
Molecular FormulaC13H14BrF2O3PS
Molecular Weight399.19 g/mol
Exact Mass397.96
IUPAC Name3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-ol
SMILESCCOP(OCC)C(F)(F)c1sc2ccc(O)cc2c1Br
InChIInChI=1S/C13H14BrF2O3PS/c1-3-18-20(19-4-2)13(15,16)12-11(14)9-7-8(17)5-6-10(9)21-12/h5-7,17H,3-4H2,1-2H3
InChIKeyRPXSZAHWGXWOFI-UHFFFAOYSA-N
XLogP5.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.19
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-ol?
The IUPAC name of 3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-ol (CID 168954953) is 3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-ol.
What is the SMILES notation for 3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-ol?
The canonical SMILES for 3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-ol is CCOP(OCC)C(F)(F)c1sc2ccc(O)cc2c1Br.
What is the InChIKey of 3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-ol?
The InChIKey is RPXSZAHWGXWOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2O3PS/c1-3-18-20(19-4-2)13(15,16)12-11(14)9-7-8(17)5-6-10(9)21-12/h5-7,17H,3-4H2,1-2H3.
What are the key properties of 3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-ol?
3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-ol has a molecular weight of 399.19 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-ol is sourced from PubChem (CID 168954953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).