N-[oxo-(trifluoromethyl)-(trifluoromethylsulfonylamino)-λ6-sulfanylidene]prop-2-ene-1-sulfonamide

C5H6F6N2O5S3 — CID 20750478

IUPACN-[oxo-(trifluoromethyl)-(trifluoromethylsulfonylamino)-λ6-sulfanylidene]prop-2-ene-1-sulfonamide
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
LogP0.84
Rot. Bonds5

About N-[oxo-(trifluoromethyl)-(trifluoromethylsulfonylamino)-λ6-sulfanylidene]prop-2-ene-1-sulfonamide

N-[oxo-(trifluoromethyl)-(trifluoromethylsulfonylamino)-λ6-sulfanylidene]prop-2-ene-1-sulfonamide (PubChem CID 20750478) has the molecular formula C5H6F6N2O5S3 and a molecular weight of 384.30 g/mol. Its IUPAC name is N-[oxo-(trifluoromethyl)-(trifluoromethylsulfonylamino)-λ6-sulfanylidene]prop-2-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[oxo-(trifluoromethyl)-(trifluoromethylsulfonylamino)-λ6-sulfanylidene]prop-2-ene-1-sulfonamide
PubChem CID20750478
Molecular FormulaC5H6F6N2O5S3
Molecular Weight384.30 g/mol
Exact Mass383.93
IUPAC NameN-[oxo-(trifluoromethyl)-(trifluoromethylsulfonylamino)-λ6-sulfanylidene]prop-2-ene-1-sulfonamide
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
XLogP0.84
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[oxo-(trifluoromethyl)-(trifluoromethylsulfonylamino)-λ6-sulfanylidene]prop-2-ene-1-sulfonamide?
The IUPAC name of N-[oxo-(trifluoromethyl)-(trifluoromethylsulfonylamino)-λ6-sulfanylidene]prop-2-ene-1-sulfonamide (CID 20750478) is N-[oxo-(trifluoromethyl)-(trifluoromethylsulfonylamino)-λ6-sulfanylidene]prop-2-ene-1-sulfonamide.
What is the SMILES notation for N-[oxo-(trifluoromethyl)-(trifluoromethylsulfonylamino)-λ6-sulfanylidene]prop-2-ene-1-sulfonamide?
The canonical SMILES for N-[oxo-(trifluoromethyl)-(trifluoromethylsulfonylamino)-λ6-sulfanylidene]prop-2-ene-1-sulfonamide is C=CCS(=O)(=O)N=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[oxo-(trifluoromethyl)-(trifluoromethylsulfonylamino)-λ6-sulfanylidene]prop-2-ene-1-sulfonamide?
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 N-[oxo-(trifluoromethyl)-(trifluoromethylsulfonylamino)-λ6-sulfanylidene]prop-2-ene-1-sulfonamide?
N-[oxo-(trifluoromethyl)-(trifluoromethylsulfonylamino)-λ6-sulfanylidene]prop-2-ene-1-sulfonamide has a molecular weight of 384.30 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[oxo-(trifluoromethyl)-(trifluoromethylsulfonylamino)-λ6-sulfanylidene]prop-2-ene-1-sulfonamide is sourced from PubChem (CID 20750478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).