1,1,2,2,2-pentakis(fluorosulfanyl)ethyl N,N-bis(2-fluoro-2,2-dinitroethyl)carbamate

C7H4F7N5O10S5 — CID 88617540

IUPAC1,1,2,2,2-pentakis(fluorosulfanyl)ethyl N,N-bis(2-fluoro-2,2-dinitroethyl)carbamate
SMILESO=C(OC(SF)(SF)C(SF)(SF)SF)N(CC(F)([N+](=O)[O-])[N+](=O)[O-])CC(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H4F7N5O10S5/c8-4(16(21)22,17(23)24)1-15(2-5(9,18(25)26)19(27)28)3(20)29-6(30-10,31-11)7(32-12,33-13)34-14/h1-2H2
InChIKeyDUZKXFXVALOOLY-UHFFFAOYSA-N
MW611.45 g/mol
LogP4.17
Rot. Bonds15

About 1,1,2,2,2-pentakis(fluorosulfanyl)ethyl N,N-bis(2-fluoro-2,2-dinitroethyl)carbamate

1,1,2,2,2-pentakis(fluorosulfanyl)ethyl N,N-bis(2-fluoro-2,2-dinitroethyl)carbamate (PubChem CID 88617540) has the molecular formula C7H4F7N5O10S5 and a molecular weight of 611.45 g/mol. Its IUPAC name is 1,1,2,2,2-pentakis(fluorosulfanyl)ethyl N,N-bis(2-fluoro-2,2-dinitroethyl)carbamate.

Molecular Properties

Compound Name1,1,2,2,2-pentakis(fluorosulfanyl)ethyl N,N-bis(2-fluoro-2,2-dinitroethyl)carbamate
PubChem CID88617540
Molecular FormulaC7H4F7N5O10S5
Molecular Weight611.45 g/mol
Exact Mass610.84
IUPAC Name1,1,2,2,2-pentakis(fluorosulfanyl)ethyl N,N-bis(2-fluoro-2,2-dinitroethyl)carbamate
SMILESO=C(OC(SF)(SF)C(SF)(SF)SF)N(CC(F)([N+](=O)[O-])[N+](=O)[O-])CC(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H4F7N5O10S5/c8-4(16(21)22,17(23)24)1-15(2-5(9,18(25)26)19(27)28)3(20)29-6(30-10,31-11)7(32-12,33-13)34-14/h1-2H2
InChIKeyDUZKXFXVALOOLY-UHFFFAOYSA-N
XLogP4.17
TPSA202.10 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.45
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(2-fluoro-2,2-dinitroethyl)carbamoyl chloride
CID 13015161
N-(2-fluoro-2,2-dinitroethyl)-N-[3-[(2-fluoro-2,2-dinitroethyl)-nitroamino]propyl]nitramide
CID 86200191
1-(2-fluoro-2,2-dinitroethoxy)propan-2-one
CID 119096859
2-[chloro-bis(2-fluoro-2,2-dinitroethoxy)methoxy]-1-fluoro-1,1-dinitroethane
CID 14047294
2-(chloromethoxy)-1-fluoro-1,1-dinitroethane
CID 12507561
[1-(difluoroamino)-5-fluoro-5,5-dinitropentyl] 2,2,2-trifluoroacetate
CID 88847905
N-ethyl-2-nitro-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 78888327
difluoro-(4-fluoro-4,4-dinitrobutyl)silane
CID 173445428
(2-fluoro-2,2-dinitroethoxy)-methoxymethanethione
CID 15148562
(2,2,3,3,4,4,5,5-octafluoro-6-nitrooxyhexyl) nitrate
CID 139201473
2-fluoro-2-nitropropane-1,3-diol
CID 12683274
2-fluoro-1,2,2-trinitroethanol
CID 87384308

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,2-pentakis(fluorosulfanyl)ethyl N,N-bis(2-fluoro-2,2-dinitroethyl)carbamate?
The IUPAC name of 1,1,2,2,2-pentakis(fluorosulfanyl)ethyl N,N-bis(2-fluoro-2,2-dinitroethyl)carbamate (CID 88617540) is 1,1,2,2,2-pentakis(fluorosulfanyl)ethyl N,N-bis(2-fluoro-2,2-dinitroethyl)carbamate.
What is the SMILES notation for 1,1,2,2,2-pentakis(fluorosulfanyl)ethyl N,N-bis(2-fluoro-2,2-dinitroethyl)carbamate?
The canonical SMILES for 1,1,2,2,2-pentakis(fluorosulfanyl)ethyl N,N-bis(2-fluoro-2,2-dinitroethyl)carbamate is O=C(OC(SF)(SF)C(SF)(SF)SF)N(CC(F)([N+](=O)[O-])[N+](=O)[O-])CC(F)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1,1,2,2,2-pentakis(fluorosulfanyl)ethyl N,N-bis(2-fluoro-2,2-dinitroethyl)carbamate?
The InChIKey is DUZKXFXVALOOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F7N5O10S5/c8-4(16(21)22,17(23)24)1-15(2-5(9,18(25)26)19(27)28)3(20)29-6(30-10,31-11)7(32-12,33-13)34-14/h1-2H2.
What are the key properties of 1,1,2,2,2-pentakis(fluorosulfanyl)ethyl N,N-bis(2-fluoro-2,2-dinitroethyl)carbamate?
1,1,2,2,2-pentakis(fluorosulfanyl)ethyl N,N-bis(2-fluoro-2,2-dinitroethyl)carbamate has a molecular weight of 611.45 g/mol, XLogP of 4.17, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,2-pentakis(fluorosulfanyl)ethyl N,N-bis(2-fluoro-2,2-dinitroethyl)carbamate is sourced from PubChem (CID 88617540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).