N-[(4-bromophenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide

C11H4BrF12NO3S2 — CID 102459820

IUPACN-[(4-bromophenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(N=S(=O)(c1ccc(Br)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H4BrF12NO3S2/c12-5-1-3-6(4-2-5)29(26,25-30(27,28)11(22,23)24)10(20,21)8(15,16)7(13,14)9(17,18)19/h1-4H
InChIKeySMPHWWVKYFLKNG-UHFFFAOYSA-N
MW570.17 g/mol
LogP5.55
Rot. Bonds5

About N-[(4-bromophenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide

N-[(4-bromophenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide (PubChem CID 102459820) has the molecular formula C11H4BrF12NO3S2 and a molecular weight of 570.17 g/mol. Its IUPAC name is N-[(4-bromophenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
PubChem CID102459820
Molecular FormulaC11H4BrF12NO3S2
Molecular Weight570.17 g/mol
Exact Mass568.86
IUPAC NameN-[(4-bromophenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(N=S(=O)(c1ccc(Br)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H4BrF12NO3S2/c12-5-1-3-6(4-2-5)29(26,25-30(27,28)11(22,23)24)10(20,21)8(15,16)7(13,14)9(17,18)19/h1-4H
InChIKeySMPHWWVKYFLKNG-UHFFFAOYSA-N
XLogP5.55
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.17
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(4-bromophenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide (CID 102459820) is N-[(4-bromophenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(4-bromophenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(N=S(=O)(c1ccc(Br)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[(4-bromophenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is SMPHWWVKYFLKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4BrF12NO3S2/c12-5-1-3-6(4-2-5)29(26,25-30(27,28)11(22,23)24)10(20,21)8(15,16)7(13,14)9(17,18)19/h1-4H.
What are the key properties of N-[(4-bromophenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide?
N-[(4-bromophenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 570.17 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-oxo-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 102459820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).