1,1,1-trifluoro-N-prop-2-enylsulfonyl-N'-(trifluoromethylsulfonyl)methanesulfonodiimidic acid

C5H6F6N2O5S3 — CID 90726522

IUPAC1,1,1-trifluoro-N-prop-2-enylsulfonyl-N'-(trifluoromethylsulfonyl)methanesulfonodiimidic acid
SMILESC=CCS(=O)(=O)N=S(O)(=NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H6F6N2O5S3/c1-2-3-19(14,15)12-20(16,4(6,7)8)13-21(17,18)5(9,10)11/h2H,1,3H2,(H,12,13,16)
InChIKeyZMSNLNMOMZIRTM-UHFFFAOYSA-N
MW384.30 g/mol
LogP1.87
Rot. Bonds4

About 1,1,1-trifluoro-N-prop-2-enylsulfonyl-N'-(trifluoromethylsulfonyl)methanesulfonodiimidic acid

1,1,1-trifluoro-N-prop-2-enylsulfonyl-N'-(trifluoromethylsulfonyl)methanesulfonodiimidic acid (PubChem CID 90726522) has the molecular formula C5H6F6N2O5S3 and a molecular weight of 384.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-prop-2-enylsulfonyl-N'-(trifluoromethylsulfonyl)methanesulfonodiimidic acid.

Molecular Properties

Compound Name1,1,1-trifluoro-N-prop-2-enylsulfonyl-N'-(trifluoromethylsulfonyl)methanesulfonodiimidic acid
PubChem CID90726522
Molecular FormulaC5H6F6N2O5S3
Molecular Weight384.30 g/mol
Exact Mass383.93
IUPAC Name1,1,1-trifluoro-N-prop-2-enylsulfonyl-N'-(trifluoromethylsulfonyl)methanesulfonodiimidic acid
SMILESC=CCS(=O)(=O)N=S(O)(=NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H6F6N2O5S3/c1-2-3-19(14,15)12-20(16,4(6,7)8)13-21(17,18)5(9,10)11/h2H,1,3H2,(H,12,13,16)
InChIKeyZMSNLNMOMZIRTM-UHFFFAOYSA-N
XLogP1.87
TPSA113.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[difluoromethoxy-oxo-(trifluoromethyl)-lambda6-sulfanylidene]prop-2-ene-1-sulfonamide
CID 20705408
[S-(difluoromethyl)-N-prop-2-enylsulfonylsulfonimidoyl] hypofluorite
CID 20705422
[S-(difluoromethyl)-N-[N-prop-2-enylsulfonyl-S-(trifluoromethyl)sulfonimidoyl]sulfonimidoyl] hypofluorite
CID 20720019
[N-prop-2-enylsulfonyl-S-(trifluoromethyl)sulfonimidoyl]-(trifluoromethylsulfonyl)azanide
CID 20750477
N-[oxo-(trifluoromethyl)-(trifluoromethylsulfonylamino)-lambda6-sulfanylidene]prop-2-ene-1-sulfonamide
CID 20750478
Prop-2-enylsulfonyl(trifluoromethylsulfonyl)azanide
CID 59046752
N-(trifluoromethylsulfonyl)prop-2-ene-1-sulfonamide
CID 59046753
N-[S-(trifluoromethyl)-N-(trifluoromethylsulfonyl)sulfonimidoyl]prop-2-ene-1-sulfonamide
CID 154981694
Potassium;hydride;prop-2-enylsulfonyl(trifluoromethylsulfonyl)azanide
CID 158463195
potassium [N-prop-2-enylsulfonyl-S-(trifluoromethyl)sulfonimidoyl]-(trifluoromethylsulfonyl)azanide
CID 158575715
potassium N-[difluoromethoxy-oxo-(trifluoromethyl)-lambda6-sulfanylidene]prop-2-ene-1-sulfonamide
CID 159175349
potassium [S-(difluoromethyl)-N-[N-prop-2-enylsulfonyl-S-(trifluoromethyl)sulfonimidoyl]sulfonimidoyl] hypofluorite
CID 160461933

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-prop-2-enylsulfonyl-N'-(trifluoromethylsulfonyl)methanesulfonodiimidic acid?
The IUPAC name of 1,1,1-trifluoro-N-prop-2-enylsulfonyl-N'-(trifluoromethylsulfonyl)methanesulfonodiimidic acid (CID 90726522) is 1,1,1-trifluoro-N-prop-2-enylsulfonyl-N'-(trifluoromethylsulfonyl)methanesulfonodiimidic acid.
What is the SMILES notation for 1,1,1-trifluoro-N-prop-2-enylsulfonyl-N'-(trifluoromethylsulfonyl)methanesulfonodiimidic acid?
The canonical SMILES for 1,1,1-trifluoro-N-prop-2-enylsulfonyl-N'-(trifluoromethylsulfonyl)methanesulfonodiimidic acid is C=CCS(=O)(=O)N=S(O)(=NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-prop-2-enylsulfonyl-N'-(trifluoromethylsulfonyl)methanesulfonodiimidic acid?
The InChIKey is ZMSNLNMOMZIRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F6N2O5S3/c1-2-3-19(14,15)12-20(16,4(6,7)8)13-21(17,18)5(9,10)11/h2H,1,3H2,(H,12,13,16).
What are the key properties of 1,1,1-trifluoro-N-prop-2-enylsulfonyl-N'-(trifluoromethylsulfonyl)methanesulfonodiimidic acid?
1,1,1-trifluoro-N-prop-2-enylsulfonyl-N'-(trifluoromethylsulfonyl)methanesulfonodiimidic acid has a molecular weight of 384.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-prop-2-enylsulfonyl-N'-(trifluoromethylsulfonyl)methanesulfonodiimidic acid is sourced from PubChem (CID 90726522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).