3-(difluoromethoxy)benzaldehyde;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide

C24H32F4N2O5S2 — CID 157062052

IUPAC3-(difluoromethoxy)benzaldehyde;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N=Cc1cccc(OC(F)F)c1.CC(C)(C)[S@](N)=O.O=Cc1cccc(OC(F)F)c1
InChIInChI=1S/C12H15F2NO2S.C8H6F2O2.C4H11NOS/c1-12(2,3)18(16)15-8-9-5-4-6-10(7-9)17-11(13)14;9-8(10)12-7-3-1-2-6(4-7)5-11;1-4(2,3)7(5)6/h4-8,11H,1-3H3;1-5,8H;5H2,1-3H3/t18-;;7-/m1.1/s1
InChIKeyABLFFRHJFVMGNI-JEVQMJOISA-N
MW568.66 g/mol
LogP5.68
Rot. Bonds7

About 3-(difluoromethoxy)benzaldehyde;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide

3-(difluoromethoxy)benzaldehyde;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide (PubChem CID 157062052) has the molecular formula C24H32F4N2O5S2 and a molecular weight of 568.66 g/mol. Its IUPAC name is 3-(difluoromethoxy)benzaldehyde;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name3-(difluoromethoxy)benzaldehyde;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide
PubChem CID157062052
Molecular FormulaC24H32F4N2O5S2
Molecular Weight568.66 g/mol
Exact Mass568.17
IUPAC Name3-(difluoromethoxy)benzaldehyde;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N=Cc1cccc(OC(F)F)c1.CC(C)(C)[S@](N)=O.O=Cc1cccc(OC(F)F)c1
InChIInChI=1S/C12H15F2NO2S.C8H6F2O2.C4H11NOS/c1-12(2,3)18(16)15-8-9-5-4-6-10(7-9)17-11(13)14;9-8(10)12-7-3-1-2-6(4-7)5-11;1-4(2,3)7(5)6/h4-8,11H,1-3H3;1-5,8H;5H2,1-3H3/t18-;;7-/m1.1/s1
InChIKeyABLFFRHJFVMGNI-JEVQMJOISA-N
XLogP5.68
TPSA108.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 139428074
magnesium;carbanide;(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;bromide
CID 157233975
(NE,R)-2-methyl-N-[[3-(3-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide
CID 135367476
(R)-2-methyl-N-[[3-(4-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide
CID 135366756
(NE,R)-N-[[5-(difluoromethoxy)-2-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 134586070
(NE,R)-N-[(3-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 176889509
N-[[2-(difluoromethoxy)pyrimidin-5-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 162509680
(3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoic acid;ethyl 2-bromo-2,2-difluoroacetate;ethyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(3-fluorophenyl)propanoate;3-fluorobenzaldehyde;(S)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;sulfane
CID 158661073
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzaldehyde
CID 102722458
(R)-N-[(3,4-dichlorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 67122775
(R)-N-[(3-chloro-4-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 98010149
3-(1,2,3-trifluoropropoxy)benzaldehyde
CID 21071549

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)benzaldehyde;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide?
The IUPAC name of 3-(difluoromethoxy)benzaldehyde;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide (CID 157062052) is 3-(difluoromethoxy)benzaldehyde;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for 3-(difluoromethoxy)benzaldehyde;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide?
The canonical SMILES for 3-(difluoromethoxy)benzaldehyde;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N=Cc1cccc(OC(F)F)c1.CC(C)(C)[S@](N)=O.O=Cc1cccc(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)benzaldehyde;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide?
The InChIKey is ABLFFRHJFVMGNI-JEVQMJOISA-N. The full InChI is InChI=1S/C12H15F2NO2S.C8H6F2O2.C4H11NOS/c1-12(2,3)18(16)15-8-9-5-4-6-10(7-9)17-11(13)14;9-8(10)12-7-3-1-2-6(4-7)5-11;1-4(2,3)7(5)6/h4-8,11H,1-3H3;1-5,8H;5H2,1-3H3/t18-;;7-/m1.1/s1.
What are the key properties of 3-(difluoromethoxy)benzaldehyde;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide?
3-(difluoromethoxy)benzaldehyde;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide has a molecular weight of 568.66 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)benzaldehyde;(R)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 157062052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).