ethyl 2-[4-bromo-2-[(Z)-tert-butylsulfinyliminomethyl]-6-(trifluoromethyl)phenyl]sulfanylbenzoate

C21H21BrF3NO3S2 — CID 130298453

IUPACethyl 2-[4-bromo-2-[(Z)-tert-butylsulfinyliminomethyl]-6-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESCCOC(=O)c1ccccc1Sc1c(/C=N\S(=O)C(C)(C)C)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C21H21BrF3NO3S2/c1-5-29-19(27)15-8-6-7-9-17(15)30-18-13(12-26-31(28)20(2,3)4)10-14(22)11-16(18)21(23,24)25/h6-12H,5H2,1-4H3/b26-12-
InChIKeyRFCNDBIQPAMLKC-ZRGSRPPYSA-N
MW536.44 g/mol
LogP6.68
Rot. Bonds6

About ethyl 2-[4-bromo-2-[(Z)-tert-butylsulfinyliminomethyl]-6-(trifluoromethyl)phenyl]sulfanylbenzoate

ethyl 2-[4-bromo-2-[(Z)-tert-butylsulfinyliminomethyl]-6-(trifluoromethyl)phenyl]sulfanylbenzoate (PubChem CID 130298453) has the molecular formula C21H21BrF3NO3S2 and a molecular weight of 536.44 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-[(Z)-tert-butylsulfinyliminomethyl]-6-(trifluoromethyl)phenyl]sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-2-[(Z)-tert-butylsulfinyliminomethyl]-6-(trifluoromethyl)phenyl]sulfanylbenzoate
PubChem CID130298453
Molecular FormulaC21H21BrF3NO3S2
Molecular Weight536.44 g/mol
Exact Mass535.01
IUPAC Nameethyl 2-[4-bromo-2-[(Z)-tert-butylsulfinyliminomethyl]-6-(trifluoromethyl)phenyl]sulfanylbenzoate
SMILESCCOC(=O)c1ccccc1Sc1c(/C=N\S(=O)C(C)(C)C)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C21H21BrF3NO3S2/c1-5-29-19(27)15-8-6-7-9-17(15)30-18-13(12-26-31(28)20(2,3)4)10-14(22)11-16(18)21(23,24)25/h6-12H,5H2,1-4H3/b26-12-
InChIKeyRFCNDBIQPAMLKC-ZRGSRPPYSA-N
XLogP6.68
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.44
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[(E)-tert-butylsulfinyliminomethyl]-6-methylphenyl]sulfanylbenzoate
CID 129078959
ethyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4,6-dichlorophenyl]sulfanylpyridine-3-carboxylate
CID 130298461
(S)-N-[[4-bromo-2-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167530732
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
ethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate
CID 91877580
ethyl 2-[(4-bromophenyl)-difluoromethyl]benzoate
CID 134851136
ethyl 2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
CID 19171971
ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid
CID 158492755
ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 53392900
N-[(2-ethylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 69246123
ethyl 2-isocyanato-3-(trifluoromethyl)benzoate
CID 150058107
(S)-N-[(3-bromo-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530745

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-2-[(Z)-tert-butylsulfinyliminomethyl]-6-(trifluoromethyl)phenyl]sulfanylbenzoate?
The IUPAC name of ethyl 2-[4-bromo-2-[(Z)-tert-butylsulfinyliminomethyl]-6-(trifluoromethyl)phenyl]sulfanylbenzoate (CID 130298453) is ethyl 2-[4-bromo-2-[(Z)-tert-butylsulfinyliminomethyl]-6-(trifluoromethyl)phenyl]sulfanylbenzoate.
What is the SMILES notation for ethyl 2-[4-bromo-2-[(Z)-tert-butylsulfinyliminomethyl]-6-(trifluoromethyl)phenyl]sulfanylbenzoate?
The canonical SMILES for ethyl 2-[4-bromo-2-[(Z)-tert-butylsulfinyliminomethyl]-6-(trifluoromethyl)phenyl]sulfanylbenzoate is CCOC(=O)c1ccccc1Sc1c(/C=N\S(=O)C(C)(C)C)cc(Br)cc1C(F)(F)F.
What is the InChIKey of ethyl 2-[4-bromo-2-[(Z)-tert-butylsulfinyliminomethyl]-6-(trifluoromethyl)phenyl]sulfanylbenzoate?
The InChIKey is RFCNDBIQPAMLKC-ZRGSRPPYSA-N. The full InChI is InChI=1S/C21H21BrF3NO3S2/c1-5-29-19(27)15-8-6-7-9-17(15)30-18-13(12-26-31(28)20(2,3)4)10-14(22)11-16(18)21(23,24)25/h6-12H,5H2,1-4H3/b26-12-.
What are the key properties of ethyl 2-[4-bromo-2-[(Z)-tert-butylsulfinyliminomethyl]-6-(trifluoromethyl)phenyl]sulfanylbenzoate?
ethyl 2-[4-bromo-2-[(Z)-tert-butylsulfinyliminomethyl]-6-(trifluoromethyl)phenyl]sulfanylbenzoate has a molecular weight of 536.44 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-2-[(Z)-tert-butylsulfinyliminomethyl]-6-(trifluoromethyl)phenyl]sulfanylbenzoate is sourced from PubChem (CID 130298453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).