disodium;bis(isocyanatosulfonyl 2,2,2-trifluoroacetate);oxalate

C8F6N2Na2O14S2 — CID 175301888

IUPACdisodium;bis(isocyanatosulfonyl 2,2,2-trifluoroacetate);oxalate
SMILESO=C([O-])C(=O)[O-].O=C=NS(=O)(=O)OC(=O)C(F)(F)F.O=C=NS(=O)(=O)OC(=O)C(F)(F)F.[Na+].[Na+]
InChIInChI=1S/2C3F3NO5S.C2H2O4.2Na/c2*4-3(5,6)2(9)12-13(10,11)7-1-8;3-1(4)2(5)6;;/h;;(H,3,4)(H,5,6);;/q;;;2*+1/p-2
InChIKeyCHUUUMOKUPJGPG-UHFFFAOYSA-L
MW572.19 g/mol
LogP-10.16
Rot. Bonds4

About disodium;bis(isocyanatosulfonyl 2,2,2-trifluoroacetate);oxalate

disodium;bis(isocyanatosulfonyl 2,2,2-trifluoroacetate);oxalate (PubChem CID 175301888) has the molecular formula C8F6N2Na2O14S2 and a molecular weight of 572.19 g/mol. Its IUPAC name is disodium;bis(isocyanatosulfonyl 2,2,2-trifluoroacetate);oxalate.

Molecular Properties

Compound Namedisodium;bis(isocyanatosulfonyl 2,2,2-trifluoroacetate);oxalate
PubChem CID175301888
Molecular FormulaC8F6N2Na2O14S2
Molecular Weight572.19 g/mol
Exact Mass571.85
IUPAC Namedisodium;bis(isocyanatosulfonyl 2,2,2-trifluoroacetate);oxalate
SMILESO=C([O-])C(=O)[O-].O=C=NS(=O)(=O)OC(=O)C(F)(F)F.O=C=NS(=O)(=O)OC(=O)C(F)(F)F.[Na+].[Na+]
InChIInChI=1S/2C3F3NO5S.C2H2O4.2Na/c2*4-3(5,6)2(9)12-13(10,11)7-1-8;3-1(4)2(5)6;;/h;;(H,3,4)(H,5,6);;/q;;;2*+1/p-2
InChIKeyCHUUUMOKUPJGPG-UHFFFAOYSA-L
XLogP-10.16
TPSA260.00 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.19
LogP ≤ 5-10.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trifluoroacetyl)oxysulfonyl 2,2,2-trifluoroacetate
CID 87313156
sodium;hydride;methylsulfonyl 2,2,2-trifluoroacetate
CID 175105872
sodium 2,2,2-trifluoroacetate
CID 517019
iodanium;silver;bis(2,2,2-trifluoroacetate)
CID 158821992
sodium;2,2,2-trifluoroacetate;hydrate
CID 141088528
(2,2,2-trifluoroacetyl) phosphate
CID 57464438
trifluoromethylsulfonyl 2,2,3,3,3-pentafluoropropanoate
CID 151360600
2-(2,2,2-trifluoroacetyl)oxyacetate
CID 140610089
disodium;oxalate;tungsten
CID 173190940
dilithium;oxalate;titanium(4+)
CID 173348725
silver;nickel(2+);oxalate
CID 159248899
lithium;hydron;oxalate
CID 22141737

Frequently Asked Questions

What is the IUPAC name of disodium;bis(isocyanatosulfonyl 2,2,2-trifluoroacetate);oxalate?
The IUPAC name of disodium;bis(isocyanatosulfonyl 2,2,2-trifluoroacetate);oxalate (CID 175301888) is disodium;bis(isocyanatosulfonyl 2,2,2-trifluoroacetate);oxalate.
What is the SMILES notation for disodium;bis(isocyanatosulfonyl 2,2,2-trifluoroacetate);oxalate?
The canonical SMILES for disodium;bis(isocyanatosulfonyl 2,2,2-trifluoroacetate);oxalate is O=C([O-])C(=O)[O-].O=C=NS(=O)(=O)OC(=O)C(F)(F)F.O=C=NS(=O)(=O)OC(=O)C(F)(F)F.[Na+].[Na+].
What is the InChIKey of disodium;bis(isocyanatosulfonyl 2,2,2-trifluoroacetate);oxalate?
The InChIKey is CHUUUMOKUPJGPG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C3F3NO5S.C2H2O4.2Na/c2*4-3(5,6)2(9)12-13(10,11)7-1-8;3-1(4)2(5)6;;/h;;(H,3,4)(H,5,6);;/q;;;2*+1/p-2.
What are the key properties of disodium;bis(isocyanatosulfonyl 2,2,2-trifluoroacetate);oxalate?
disodium;bis(isocyanatosulfonyl 2,2,2-trifluoroacetate);oxalate has a molecular weight of 572.19 g/mol, XLogP of -10.16, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;bis(isocyanatosulfonyl 2,2,2-trifluoroacetate);oxalate is sourced from PubChem (CID 175301888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).