[[difluoro-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxyphosphoryl]oxidanium

C16H7F7O5PS+ — CID 169170938

IUPAC[[difluoro-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxyphosphoryl]oxidanium
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cc2cc(C(F)(F)P(=O)(O)[OH2+])ccc2s1
InChIInChI=1S/C16H6F7O5PS/c17-9-10(18)12(20)14(13(21)11(9)19)28-15(24)8-4-5-3-6(1-2-7(5)30-8)16(22,23)29(25,26)27/h1-4H,(H2,25,26,27)/p+1
InChIKeyZJTKQQOJYLJUMF-UHFFFAOYSA-O
MW475.25 g/mol
LogP4.78
Rot. Bonds4

About [[difluoro-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxyphosphoryl]oxidanium

[[difluoro-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxyphosphoryl]oxidanium (PubChem CID 169170938) has the molecular formula C16H7F7O5PS+ and a molecular weight of 475.25 g/mol. Its IUPAC name is [[difluoro-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxyphosphoryl]oxidanium.

Molecular Properties

Compound Name[[difluoro-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxyphosphoryl]oxidanium
PubChem CID169170938
Molecular FormulaC16H7F7O5PS+
Molecular Weight475.25 g/mol
Exact Mass474.96
IUPAC Name[[difluoro-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxyphosphoryl]oxidanium
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cc2cc(C(F)(F)P(=O)(O)[OH2+])ccc2s1
InChIInChI=1S/C16H6F7O5PS/c17-9-10(18)12(20)14(13(21)11(9)19)28-15(24)8-4-5-3-6(1-2-7(5)30-8)16(22,23)29(25,26)27/h1-4H,(H2,25,26,27)/p+1
InChIKeyZJTKQQOJYLJUMF-UHFFFAOYSA-O
XLogP4.78
TPSA86.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.25
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[difluoro-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxyphosphoryl]oxidanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,3,4,5,6-pentafluorophenyl) 5-diethoxyphosphorylcarbonyl-1-benzothiophene-2-carboxylate
CID 156858548
[(R)-fluoro-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutyl]phenoxy]carbonyl-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 178108729
5-[difluoro-[hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 169067551
5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide
CID 169171044
N-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 90142340
[difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]phosphinous acid;ethane
CID 169171007
methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate
CID 90141281
difluoromethane;(2,3,4,5,6-pentafluorophenyl) 5-(phenoxyphosphanylmethyl)-1-benzothiophene-2-carboxylate;propyl 2-aminopropanoate
CID 178108689
(2,3,4,5,6-pentafluorophenyl) 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
CID 176805420
5-(2-methylsulfonylpropan-2-yl)-1-benzothiophene-2-carbonyl chloride
CID 131983756
methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
CID 90141265
[difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxy-oxophosphanium
CID 176768583

Frequently Asked Questions

What is the IUPAC name of [[difluoro-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxyphosphoryl]oxidanium?
The IUPAC name of [[difluoro-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxyphosphoryl]oxidanium (CID 169170938) is [[difluoro-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxyphosphoryl]oxidanium.
What is the SMILES notation for [[difluoro-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxyphosphoryl]oxidanium?
The canonical SMILES for [[difluoro-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxyphosphoryl]oxidanium is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cc2cc(C(F)(F)P(=O)(O)[OH2+])ccc2s1.
What is the InChIKey of [[difluoro-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxyphosphoryl]oxidanium?
The InChIKey is ZJTKQQOJYLJUMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H6F7O5PS/c17-9-10(18)12(20)14(13(21)11(9)19)28-15(24)8-4-5-3-6(1-2-7(5)30-8)16(22,23)29(25,26)27/h1-4H,(H2,25,26,27)/p+1.
What are the key properties of [[difluoro-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxyphosphoryl]oxidanium?
[[difluoro-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxyphosphoryl]oxidanium has a molecular weight of 475.25 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[difluoro-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxyphosphoryl]oxidanium is sourced from PubChem (CID 169170938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).