[difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxy-oxophosphanium

C16H9F2NO6PS+ — CID 176768583

IUPAC[difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxy-oxophosphanium
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cc2cc(C(F)(F)[P+](=O)O)ccc2s1
InChIInChI=1S/C16H8F2NO6PS/c17-16(18,26(23)24)10-1-6-13-9(7-10)8-14(27-13)15(20)25-12-4-2-11(3-5-12)19(21)22/h1-8H/p+1
InChIKeyRAYAVBZJFWJQRY-UHFFFAOYSA-O
MW412.29 g/mol
LogP4.81
Rot. Bonds5

About [difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxy-oxophosphanium

[difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxy-oxophosphanium (PubChem CID 176768583) has the molecular formula C16H9F2NO6PS+ and a molecular weight of 412.29 g/mol. Its IUPAC name is [difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxy-oxophosphanium
PubChem CID176768583
Molecular FormulaC16H9F2NO6PS+
Molecular Weight412.29 g/mol
Exact Mass411.99
IUPAC Name[difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxy-oxophosphanium
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cc2cc(C(F)(F)[P+](=O)O)ccc2s1
InChIInChI=1S/C16H8F2NO6PS/c17-16(18,26(23)24)10-1-6-13-9(7-10)8-14(27-13)15(20)25-12-4-2-11(3-5-12)19(21)22/h1-8H/p+1
InChIKeyRAYAVBZJFWJQRY-UHFFFAOYSA-O
XLogP4.81
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]phosphinous acid;ethane
CID 169171007
(4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate
CID 71902728
(4-nitrophenyl) 5-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl-difluoromethyl]-1-benzothiophene-2-carboxylate
CID 168981930
(4-nitrophenyl) 5-[difluoro-[(2-oxo-2-propan-2-yloxyethoxy)-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate
CID 169219146
(4-nitrophenyl) 3-fluoro-5-(trifluoromethyl)benzoate
CID 91730958
(4-tert-butylphenyl) 2,4-dinitrobenzoate
CID 2841946
(5-fluoro-2-nitrophenyl) 5-fluoro-1-benzothiophene-2-carboxylate
CID 9455300
CID 131866422
CID 131866422
5-nitro-1-benzothiophene-2-carbonyl chloride
CID 2794619
(2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate
CID 8808561
2-(4-cyanophenoxy)ethyl 5-nitro-1-benzothiophene-2-carboxylate
CID 46806774
5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide
CID 169171044

Frequently Asked Questions

What is the IUPAC name of [difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxy-oxophosphanium?
The IUPAC name of [difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxy-oxophosphanium (CID 176768583) is [difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxy-oxophosphanium.
What is the SMILES notation for [difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxy-oxophosphanium?
The canonical SMILES for [difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxy-oxophosphanium is O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc2cc(C(F)(F)[P+](=O)O)ccc2s1.
What is the InChIKey of [difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxy-oxophosphanium?
The InChIKey is RAYAVBZJFWJQRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H8F2NO6PS/c17-16(18,26(23)24)10-1-6-13-9(7-10)8-14(27-13)15(20)25-12-4-2-11(3-5-12)19(21)22/h1-8H/p+1.
What are the key properties of [difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxy-oxophosphanium?
[difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxy-oxophosphanium has a molecular weight of 412.29 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxy-oxophosphanium is sourced from PubChem (CID 176768583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).