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

C13H14BrF2O4PS — CID 168954805

IUPAC3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-5-ol
SMILESCCOP(=O)(OCC)C(F)(F)c1sc2ccc(O)cc2c1Br
InChIInChI=1S/C13H14BrF2O4PS/c1-3-19-21(18,20-4-2)13(15,16)12-11(14)9-7-8(17)5-6-10(9)22-12/h5-7,17H,3-4H2,1-2H3
InChIKeyPMCIIAYEWXXXIC-UHFFFAOYSA-N
MW415.19 g/mol
LogP5.68
Rot. Bonds6

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

3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-5-ol (PubChem CID 168954805) has the molecular formula C13H14BrF2O4PS and a molecular weight of 415.19 g/mol. Its IUPAC name is 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-5-ol.

Molecular Properties

Compound Name3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-5-ol
PubChem CID168954805
Molecular FormulaC13H14BrF2O4PS
Molecular Weight415.19 g/mol
Exact Mass413.95
IUPAC Name3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-5-ol
SMILESCCOP(=O)(OCC)C(F)(F)c1sc2ccc(O)cc2c1Br
InChIInChI=1S/C13H14BrF2O4PS/c1-3-19-21(18,20-4-2)13(15,16)12-11(14)9-7-8(17)5-6-10(9)22-12/h5-7,17H,3-4H2,1-2H3
InChIKeyPMCIIAYEWXXXIC-UHFFFAOYSA-N
XLogP5.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.19
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-ol
CID 168954953
N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]benzamide
CID 168954956
3-bromo-7-chloro-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophene-5-carboxylic acid
CID 168955410
3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(2-phenylethyl)-1-benzothiophene-5-carboxylic acid
CID 168955260
tert-butyl N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]carbamate
CID 168955324
N-[[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
CID 168955377
4-bromo-5-[diethoxyphosphoryl(difluoro)methyl]-2,3-dihydrothiophene
CID 168955398
tert-butyl 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4-methoxy-4-oxobutoxy)-1-benzothiophene-5-carboxylate
CID 168955286
3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-[(2-isocyano-4-methylsulfonylphenyl)methoxy]-1-benzothiophene-5-carboxamide
CID 176640223
3-bromo-5-hydroxy-1-benzothiophene-2-carboxylic acid
CID 84809916
1-[3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-yl]-3-phenylurea
CID 168954810
[[3-bromo-5-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683081

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-5-ol?
The IUPAC name of 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-5-ol (CID 168954805) is 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-5-ol.
What is the SMILES notation for 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-5-ol?
The canonical SMILES for 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-5-ol is CCOP(=O)(OCC)C(F)(F)c1sc2ccc(O)cc2c1Br.
What is the InChIKey of 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-5-ol?
The InChIKey is PMCIIAYEWXXXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2O4PS/c1-3-19-21(18,20-4-2)13(15,16)12-11(14)9-7-8(17)5-6-10(9)22-12/h5-7,17H,3-4H2,1-2H3.
What are the key properties of 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-5-ol?
3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-5-ol has a molecular weight of 415.19 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-5-ol is sourced from PubChem (CID 168954805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).