[(E)-2-[N-[tert-butyl(dimethyl)silyl]-S-phenylsulfonimidoyl]ethenyl] 4-methylbenzenesulfonate

C21H29NO4S2Si — CID 134879254

IUPAC[(E)-2-[N-[tert-butyl(dimethyl)silyl]-S-phenylsulfonimidoyl]ethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/C=C/[S@@](=O)(=N[Si](C)(C)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C21H29NO4S2Si/c1-18-12-14-20(15-13-18)28(24,25)26-16-17-27(23,19-10-8-7-9-11-19)22-29(5,6)21(2,3)4/h7-17H,1-6H3/b17-16+/t27-/m0/s1
InChIKeyHQJZWFIYXVPFTN-HPEPBICTSA-N
MW451.69 g/mol
LogP5.70
Rot. Bonds6

About [(E)-2-[N-[tert-butyl(dimethyl)silyl]-S-phenylsulfonimidoyl]ethenyl] 4-methylbenzenesulfonate

[(E)-2-[N-[tert-butyl(dimethyl)silyl]-S-phenylsulfonimidoyl]ethenyl] 4-methylbenzenesulfonate (PubChem CID 134879254) has the molecular formula C21H29NO4S2Si and a molecular weight of 451.69 g/mol. Its IUPAC name is [(E)-2-[N-[tert-butyl(dimethyl)silyl]-S-phenylsulfonimidoyl]ethenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-2-[N-[tert-butyl(dimethyl)silyl]-S-phenylsulfonimidoyl]ethenyl] 4-methylbenzenesulfonate
PubChem CID134879254
Molecular FormulaC21H29NO4S2Si
Molecular Weight451.69 g/mol
Exact Mass451.13
IUPAC Name[(E)-2-[N-[tert-butyl(dimethyl)silyl]-S-phenylsulfonimidoyl]ethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/C=C/[S@@](=O)(=N[Si](C)(C)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C21H29NO4S2Si/c1-18-12-14-20(15-13-18)28(24,25)26-16-17-27(23,19-10-8-7-9-11-19)22-29(5,6)21(2,3)4/h7-17H,1-6H3/b17-16+/t27-/m0/s1
InChIKeyHQJZWFIYXVPFTN-HPEPBICTSA-N
XLogP5.70
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.69
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-4-[2-(4-methylphenyl)sulfonylethenylsulfonyl]benzene
CID 284471
(4-Methylphenyl){3-[(4-methylphenyl)sulfonyl]propyl}dioxo-lambda~6~-sulfane
CID 1483198
1-Methyl-4-({3-[(4-methylphenyl)sulfonyl]-1-propenyl}sulfonyl)benzene
CID 997348
1-[(E)-2-benzylsulfonylethenyl]sulfanyl-4-methylbenzene
CID 44156985
(3-(Methylsulfonyl)propyl 4-methylbenzenesulfonate
CID 22732325
N-[isopropyl(phenyl)-lambda~4~-sulfanylidene]-4-methylbenzenesulfonamide
CID 5928293
Benzene, 1,1'-[1,4-butanediylbis(sulfonyl)]bis[4-methyl-
CID 356949
1,1'-[(2E)-but-2-ene-1,4-diyldisulfonyl]bis(4-methylbenzene)
CID 16079459
(E)-1,2-Ditosylethene
CID 5382440
4-methyl-N-[phenyl(propan-2-yl)-lambda4-sulfanylidene]benzenesulfonamide
CID 264704
1-Methyl-4-[5-(4-methylphenyl)sulfonylpentylsulfonyl]benzene
CID 1781789
Sulfilimine, S-phenyl-S-propyl-N-(p-tolylsulfonyl)-
CID 9583264

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[N-[tert-butyl(dimethyl)silyl]-S-phenylsulfonimidoyl]ethenyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-2-[N-[tert-butyl(dimethyl)silyl]-S-phenylsulfonimidoyl]ethenyl] 4-methylbenzenesulfonate (CID 134879254) is [(E)-2-[N-[tert-butyl(dimethyl)silyl]-S-phenylsulfonimidoyl]ethenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-2-[N-[tert-butyl(dimethyl)silyl]-S-phenylsulfonimidoyl]ethenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-2-[N-[tert-butyl(dimethyl)silyl]-S-phenylsulfonimidoyl]ethenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/C=C/[S@@](=O)(=N[Si](C)(C)C(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of [(E)-2-[N-[tert-butyl(dimethyl)silyl]-S-phenylsulfonimidoyl]ethenyl] 4-methylbenzenesulfonate?
The InChIKey is HQJZWFIYXVPFTN-HPEPBICTSA-N. The full InChI is InChI=1S/C21H29NO4S2Si/c1-18-12-14-20(15-13-18)28(24,25)26-16-17-27(23,19-10-8-7-9-11-19)22-29(5,6)21(2,3)4/h7-17H,1-6H3/b17-16+/t27-/m0/s1.
What are the key properties of [(E)-2-[N-[tert-butyl(dimethyl)silyl]-S-phenylsulfonimidoyl]ethenyl] 4-methylbenzenesulfonate?
[(E)-2-[N-[tert-butyl(dimethyl)silyl]-S-phenylsulfonimidoyl]ethenyl] 4-methylbenzenesulfonate has a molecular weight of 451.69 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[N-[tert-butyl(dimethyl)silyl]-S-phenylsulfonimidoyl]ethenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134879254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).