(NE,S)-N-benzylidene-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide

C11H6F9NOS — CID 138395047

IUPAC(NE,S)-N-benzylidene-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide
SMILESO=[S@](/N=C/c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6F9NOS/c12-8(13,10(16,17)18)9(14,15)11(19,20)23(22)21-6-7-4-2-1-3-5-7/h1-6H/b21-6+/t23-/m0/s1
InChIKeyIPFAAVDLIDTUNL-JZLKGKFRSA-N
MW371.22 g/mol
LogP4.19
Rot. Bonds5

About (NE,S)-N-benzylidene-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide

(NE,S)-N-benzylidene-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide (PubChem CID 138395047) has the molecular formula C11H6F9NOS and a molecular weight of 371.22 g/mol. Its IUPAC name is (NE,S)-N-benzylidene-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide.

Molecular Properties

Compound Name(NE,S)-N-benzylidene-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide
PubChem CID138395047
Molecular FormulaC11H6F9NOS
Molecular Weight371.22 g/mol
Exact Mass371.00
IUPAC Name(NE,S)-N-benzylidene-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide
SMILESO=[S@](/N=C/c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6F9NOS/c12-8(13,10(16,17)18)9(14,15)11(19,20)23(22)21-6-7-4-2-1-3-5-7/h1-6H/b21-6+/t23-/m0/s1
InChIKeyIPFAAVDLIDTUNL-JZLKGKFRSA-N
XLogP4.19
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (NE,S)-N-benzylidene-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide?
The IUPAC name of (NE,S)-N-benzylidene-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide (CID 138395047) is (NE,S)-N-benzylidene-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide.
What is the SMILES notation for (NE,S)-N-benzylidene-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide?
The canonical SMILES for (NE,S)-N-benzylidene-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide is O=[S@](/N=C/c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (NE,S)-N-benzylidene-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide?
The InChIKey is IPFAAVDLIDTUNL-JZLKGKFRSA-N. The full InChI is InChI=1S/C11H6F9NOS/c12-8(13,10(16,17)18)9(14,15)11(19,20)23(22)21-6-7-4-2-1-3-5-7/h1-6H/b21-6+/t23-/m0/s1.
What are the key properties of (NE,S)-N-benzylidene-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide?
(NE,S)-N-benzylidene-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide has a molecular weight of 371.22 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-N-benzylidene-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide is sourced from PubChem (CID 138395047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).