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

C12H8F9NOS — CID 138395048

IUPAC(NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(4-methylphenyl)methylidene]butane-1-sulfinamide
SMILESCc1ccc(/C=N/[S@@](=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H8F9NOS/c1-7-2-4-8(5-3-7)6-22-24(23)12(20,21)10(15,16)9(13,14)11(17,18)19/h2-6H,1H3/b22-6+/t24-/m0/s1
InChIKeyBJMMKNXYPAYRHL-SNWFQCDXSA-N
MW385.25 g/mol
LogP4.50
Rot. Bonds5

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

(NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(4-methylphenyl)methylidene]butane-1-sulfinamide (PubChem CID 138395048) has the molecular formula C12H8F9NOS and a molecular weight of 385.25 g/mol. Its IUPAC name is (NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(4-methylphenyl)methylidene]butane-1-sulfinamide.

Molecular Properties

Compound Name(NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(4-methylphenyl)methylidene]butane-1-sulfinamide
PubChem CID138395048
Molecular FormulaC12H8F9NOS
Molecular Weight385.25 g/mol
Exact Mass385.02
IUPAC Name(NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(4-methylphenyl)methylidene]butane-1-sulfinamide
SMILESCc1ccc(/C=N/[S@@](=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H8F9NOS/c1-7-2-4-8(5-3-7)6-22-24(23)12(20,21)10(15,16)9(13,14)11(17,18)19/h2-6H,1H3/b22-6+/t24-/m0/s1
InChIKeyBJMMKNXYPAYRHL-SNWFQCDXSA-N
XLogP4.50
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 54.50
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-[(4-methylphenyl)methylidene]butane-1-sulfinamide?
The IUPAC name of (NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(4-methylphenyl)methylidene]butane-1-sulfinamide (CID 138395048) is (NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(4-methylphenyl)methylidene]butane-1-sulfinamide.
What is the SMILES notation for (NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(4-methylphenyl)methylidene]butane-1-sulfinamide?
The canonical SMILES for (NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(4-methylphenyl)methylidene]butane-1-sulfinamide is Cc1ccc(/C=N/[S@@](=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(4-methylphenyl)methylidene]butane-1-sulfinamide?
The InChIKey is BJMMKNXYPAYRHL-SNWFQCDXSA-N. The full InChI is InChI=1S/C12H8F9NOS/c1-7-2-4-8(5-3-7)6-22-24(23)12(20,21)10(15,16)9(13,14)11(17,18)19/h2-6H,1H3/b22-6+/t24-/m0/s1.
What are the key properties of (NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(4-methylphenyl)methylidene]butane-1-sulfinamide?
(NE,S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(4-methylphenyl)methylidene]butane-1-sulfinamide has a molecular weight of 385.25 g/mol, XLogP of 4.50, 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-[(4-methylphenyl)methylidene]butane-1-sulfinamide is sourced from PubChem (CID 138395048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).