[disulfanyl-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]methyl]-phenylperoxyphosphinic acid

C13H15F3NO7PS2 — CID 88775931

IUPAC[disulfanyl-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]methyl]-phenylperoxyphosphinic acid
SMILESCCOC(=O)CN(C(=O)C(F)(F)F)C(SS)P(=O)(O)OOc1ccccc1
InChIInChI=1S/C13H15F3NO7PS2/c1-2-22-10(18)8-17(11(19)13(14,15)16)12(27-26)25(20,21)24-23-9-6-4-3-5-7-9/h3-7,12,26H,2,8H2,1H3,(H,20,21)
InChIKeyYGDDHOODTHPSOA-UHFFFAOYSA-N
MW449.37 g/mol
LogP3.00
Rot. Bonds9

About [disulfanyl-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]methyl]-phenylperoxyphosphinic acid

[disulfanyl-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]methyl]-phenylperoxyphosphinic acid (PubChem CID 88775931) has the molecular formula C13H15F3NO7PS2 and a molecular weight of 449.37 g/mol. Its IUPAC name is [disulfanyl-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]methyl]-phenylperoxyphosphinic acid.

Molecular Properties

Compound Name[disulfanyl-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]methyl]-phenylperoxyphosphinic acid
PubChem CID88775931
Molecular FormulaC13H15F3NO7PS2
Molecular Weight449.37 g/mol
Exact Mass449.00
IUPAC Name[disulfanyl-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]methyl]-phenylperoxyphosphinic acid
SMILESCCOC(=O)CN(C(=O)C(F)(F)F)C(SS)P(=O)(O)OOc1ccccc1
InChIInChI=1S/C13H15F3NO7PS2/c1-2-22-10(18)8-17(11(19)13(14,15)16)12(27-26)25(20,21)24-23-9-6-4-3-5-7-9/h3-7,12,26H,2,8H2,1H3,(H,20,21)
InChIKeyYGDDHOODTHPSOA-UHFFFAOYSA-N
XLogP3.00
TPSA102.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-phenoxymethyl]-ethylsulfanyloxyphosphinic acid
CID 54284133
[[(2-ethoxy-2-oxoethyl)amino]-hydroxymethyl]-phenylperoxyphosphinic acid
CID 54030377
phenyl N-pentan-3-yl-N-(2,2,2-trifluoroethyl)carbamate
CID 64591515
ethyl 2-[benzyl(phenoxycarbonyl)amino]acetate
CID 163811694
ethyl 2-[3-phenylprop-2-ynoyl(propan-2-yl)amino]acetate
CID 61021309
ethyl 2-[cyclopropyl(phenoxycarbonyl)amino]acetate
CID 54979510
ethyl 3-ethylsulfanyl-3-phenylpropanoate
CID 12663216
sodium;1-O-ethyl 3-O-phenyl propanedioate;hydride
CID 175262999
[(ethoxycarbonylamino)-phenylmethyl]-phenoxyphosphinic acid
CID 102076625
2-[[diphenoxy(phosphono)methyl]-(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 88760349
ethyl 3-[ethoxycarbonyl(ethyl)amino]-3-phenylpropanoate
CID 134521272
phenyl 2-diethoxyphosphoryl-2-fluoroacetate
CID 10979130

Frequently Asked Questions

What is the IUPAC name of [disulfanyl-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]methyl]-phenylperoxyphosphinic acid?
The IUPAC name of [disulfanyl-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]methyl]-phenylperoxyphosphinic acid (CID 88775931) is [disulfanyl-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]methyl]-phenylperoxyphosphinic acid.
What is the SMILES notation for [disulfanyl-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]methyl]-phenylperoxyphosphinic acid?
The canonical SMILES for [disulfanyl-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]methyl]-phenylperoxyphosphinic acid is CCOC(=O)CN(C(=O)C(F)(F)F)C(SS)P(=O)(O)OOc1ccccc1.
What is the InChIKey of [disulfanyl-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]methyl]-phenylperoxyphosphinic acid?
The InChIKey is YGDDHOODTHPSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3NO7PS2/c1-2-22-10(18)8-17(11(19)13(14,15)16)12(27-26)25(20,21)24-23-9-6-4-3-5-7-9/h3-7,12,26H,2,8H2,1H3,(H,20,21).
What are the key properties of [disulfanyl-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]methyl]-phenylperoxyphosphinic acid?
[disulfanyl-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]methyl]-phenylperoxyphosphinic acid has a molecular weight of 449.37 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [disulfanyl-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]methyl]-phenylperoxyphosphinic acid is sourced from PubChem (CID 88775931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).