(NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(2-fluorophenyl)methylidene]butane-1-sulfinamide

C11H5F10NOS — CID 138395054

IUPAC(NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(2-fluorophenyl)methylidene]butane-1-sulfinamide
SMILESO=[S@](/N=C/c1ccccc1F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H5F10NOS/c12-7-4-2-1-3-6(7)5-22-24(23)11(20,21)9(15,16)8(13,14)10(17,18)19/h1-5H/b22-5+/t24-/m0/s1
InChIKeySKRZJWSQDLAOAY-WDTQFDANSA-N
MW389.21 g/mol
LogP4.33
Rot. Bonds5

About (NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(2-fluorophenyl)methylidene]butane-1-sulfinamide

(NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(2-fluorophenyl)methylidene]butane-1-sulfinamide (PubChem CID 138395054) has the molecular formula C11H5F10NOS and a molecular weight of 389.21 g/mol. Its IUPAC name is (NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(2-fluorophenyl)methylidene]butane-1-sulfinamide.

Molecular Properties

Compound Name(NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(2-fluorophenyl)methylidene]butane-1-sulfinamide
PubChem CID138395054
Molecular FormulaC11H5F10NOS
Molecular Weight389.21 g/mol
Exact Mass388.99
IUPAC Name(NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(2-fluorophenyl)methylidene]butane-1-sulfinamide
SMILESO=[S@](/N=C/c1ccccc1F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H5F10NOS/c12-7-4-2-1-3-6(7)5-22-24(23)11(20,21)9(15,16)8(13,14)10(17,18)19/h1-5H/b22-5+/t24-/m0/s1
InChIKeySKRZJWSQDLAOAY-WDTQFDANSA-N
XLogP4.33
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 54.33
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)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(2-fluorophenyl)methylidene]butane-1-sulfinamide?
The IUPAC name of (NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(2-fluorophenyl)methylidene]butane-1-sulfinamide (CID 138395054) is (NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(2-fluorophenyl)methylidene]butane-1-sulfinamide.
What is the SMILES notation for (NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(2-fluorophenyl)methylidene]butane-1-sulfinamide?
The canonical SMILES for (NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(2-fluorophenyl)methylidene]butane-1-sulfinamide is O=[S@](/N=C/c1ccccc1F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(2-fluorophenyl)methylidene]butane-1-sulfinamide?
The InChIKey is SKRZJWSQDLAOAY-WDTQFDANSA-N. The full InChI is InChI=1S/C11H5F10NOS/c12-7-4-2-1-3-6(7)5-22-24(23)11(20,21)9(15,16)8(13,14)10(17,18)19/h1-5H/b22-5+/t24-/m0/s1.
What are the key properties of (NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(2-fluorophenyl)methylidene]butane-1-sulfinamide?
(NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(2-fluorophenyl)methylidene]butane-1-sulfinamide has a molecular weight of 389.21 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(2-fluorophenyl)methylidene]butane-1-sulfinamide is sourced from PubChem (CID 138395054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).