1,1,1-trifluoro-N-[octyl-oxo-(trifluoromethyl)-λ6-sulfanylidene]methanesulfonamide

C10H17F6NO3S2 — CID 12064835

IUPAC1,1,1-trifluoro-N-[octyl-oxo-(trifluoromethyl)-λ6-sulfanylidene]methanesulfonamide
SMILESCCCCCCCCS(=O)(=NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H17F6NO3S2/c1-2-3-4-5-6-7-8-21(18,9(11,12)13)17-22(19,20)10(14,15)16/h2-8H2,1H3
InChIKeyZQIVCNBQBXQDNA-UHFFFAOYSA-N
MW377.37 g/mol
LogP4.18
Rot. Bonds8

About 1,1,1-trifluoro-N-[octyl-oxo-(trifluoromethyl)-λ6-sulfanylidene]methanesulfonamide

1,1,1-trifluoro-N-[octyl-oxo-(trifluoromethyl)-λ6-sulfanylidene]methanesulfonamide (PubChem CID 12064835) has the molecular formula C10H17F6NO3S2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[octyl-oxo-(trifluoromethyl)-λ6-sulfanylidene]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[octyl-oxo-(trifluoromethyl)-λ6-sulfanylidene]methanesulfonamide
PubChem CID12064835
Molecular FormulaC10H17F6NO3S2
Molecular Weight377.37 g/mol
Exact Mass377.06
IUPAC Name1,1,1-trifluoro-N-[octyl-oxo-(trifluoromethyl)-λ6-sulfanylidene]methanesulfonamide
SMILESCCCCCCCCS(=O)(=NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H17F6NO3S2/c1-2-3-4-5-6-7-8-21(18,9(11,12)13)17-22(19,20)10(14,15)16/h2-8H2,1H3
InChIKeyZQIVCNBQBXQDNA-UHFFFAOYSA-N
XLogP4.18
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[octyl-oxo-(trifluoromethyl)-λ6-sulfanylidene]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[octyl-oxo-(trifluoromethyl)-λ6-sulfanylidene]methanesulfonamide (CID 12064835) is 1,1,1-trifluoro-N-[octyl-oxo-(trifluoromethyl)-λ6-sulfanylidene]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[octyl-oxo-(trifluoromethyl)-λ6-sulfanylidene]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[octyl-oxo-(trifluoromethyl)-λ6-sulfanylidene]methanesulfonamide is CCCCCCCCS(=O)(=NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[octyl-oxo-(trifluoromethyl)-λ6-sulfanylidene]methanesulfonamide?
The InChIKey is ZQIVCNBQBXQDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F6NO3S2/c1-2-3-4-5-6-7-8-21(18,9(11,12)13)17-22(19,20)10(14,15)16/h2-8H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-[octyl-oxo-(trifluoromethyl)-λ6-sulfanylidene]methanesulfonamide?
1,1,1-trifluoro-N-[octyl-oxo-(trifluoromethyl)-λ6-sulfanylidene]methanesulfonamide has a molecular weight of 377.37 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[octyl-oxo-(trifluoromethyl)-λ6-sulfanylidene]methanesulfonamide is sourced from PubChem (CID 12064835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).