[difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]phosphinous acid;ethane

C18H16F2NO5PS — CID 169171007

IUPAC[difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]phosphinous acid;ethane
SMILESCC.O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc2cc(C(F)(F)PO)ccc2s1
InChIInChI=1S/C16H10F2NO5PS.C2H6/c17-16(18,25-23)10-1-6-13-9(7-10)8-14(26-13)15(20)24-12-4-2-11(3-5-12)19(21)22;1-2/h1-8,23,25H;1-2H3
InChIKeyCIUQPIQYUVUESM-UHFFFAOYSA-N
MW427.37 g/mol
LogP5.69
Rot. Bonds5

About [difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]phosphinous acid;ethane

[difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]phosphinous acid;ethane (PubChem CID 169171007) has the molecular formula C18H16F2NO5PS and a molecular weight of 427.37 g/mol. Its IUPAC name is [difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]phosphinous acid;ethane.

Molecular Properties

Compound Name[difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]phosphinous acid;ethane
PubChem CID169171007
Molecular FormulaC18H16F2NO5PS
Molecular Weight427.37 g/mol
Exact Mass427.05
IUPAC Name[difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]phosphinous acid;ethane
SMILESCC.O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc2cc(C(F)(F)PO)ccc2s1
InChIInChI=1S/C16H10F2NO5PS.C2H6/c17-16(18,25-23)10-1-6-13-9(7-10)8-14(26-13)15(20)24-12-4-2-11(3-5-12)19(21)22;1-2/h1-8,23,25H;1-2H3
InChIKeyCIUQPIQYUVUESM-UHFFFAOYSA-N
XLogP5.69
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.37
LogP ≤ 55.69
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]-hydroxy-oxophosphanium
CID 176768583
(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-tert-butylphenyl) 2,4-dinitrobenzoate
CID 2841946
(5-fluoro-2-nitrophenyl) 5-fluoro-1-benzothiophene-2-carboxylate
CID 9455300
ethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine
CID 156804989
5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide
CID 169171044
(4-nitrophenyl) 3-fluoro-5-(trifluoromethyl)benzoate
CID 91730958
[[difluoro-[2-(2,3,4,5,6-pentafluorophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxyphosphoryl]oxidanium
CID 169170938
CID 131866422
CID 131866422
5-nitro-1-benzothiophene-2-carbonyl chloride
CID 2794619

Frequently Asked Questions

What is the IUPAC name of [difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]phosphinous acid;ethane?
The IUPAC name of [difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]phosphinous acid;ethane (CID 169171007) is [difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]phosphinous acid;ethane.
What is the SMILES notation for [difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]phosphinous acid;ethane?
The canonical SMILES for [difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]phosphinous acid;ethane is CC.O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc2cc(C(F)(F)PO)ccc2s1.
What is the InChIKey of [difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]phosphinous acid;ethane?
The InChIKey is CIUQPIQYUVUESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2NO5PS.C2H6/c17-16(18,25-23)10-1-6-13-9(7-10)8-14(26-13)15(20)24-12-4-2-11(3-5-12)19(21)22;1-2/h1-8,23,25H;1-2H3.
What are the key properties of [difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]phosphinous acid;ethane?
[difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]phosphinous acid;ethane has a molecular weight of 427.37 g/mol, XLogP of 5.69, 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]phosphinous acid;ethane is sourced from PubChem (CID 169171007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).