[(E)-[(4R,5R)-5-azido-4-tri(propan-2-yl)silyloxycyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate

C22H34N4O4SSi — CID 10906933

IUPAC[(E)-[(4R,5R)-5-azido-4-tri(propan-2-yl)silyloxycyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C2/C=C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](N=[N+]=[N-])C2)cc1
InChIInChI=1S/C22H34N4O4SSi/c1-15(2)32(16(3)4,17(5)6)29-22-13-10-19(14-21(22)24-26-23)25-30-31(27,28)20-11-8-18(7)9-12-20/h8-13,15-17,21-22H,14H2,1-7H3/b25-19-/t21-,22-/m1/s1
InChIKeyXZWOXHWZNCPKAQ-UIBBSPQCSA-N
MW478.69 g/mol
LogP6.26
Rot. Bonds9

About [(E)-[(4R,5R)-5-azido-4-tri(propan-2-yl)silyloxycyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate

[(E)-[(4R,5R)-5-azido-4-tri(propan-2-yl)silyloxycyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate (PubChem CID 10906933) has the molecular formula C22H34N4O4SSi and a molecular weight of 478.69 g/mol. Its IUPAC name is [(E)-[(4R,5R)-5-azido-4-tri(propan-2-yl)silyloxycyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-[(4R,5R)-5-azido-4-tri(propan-2-yl)silyloxycyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate
PubChem CID10906933
Molecular FormulaC22H34N4O4SSi
Molecular Weight478.69 g/mol
Exact Mass478.21
IUPAC Name[(E)-[(4R,5R)-5-azido-4-tri(propan-2-yl)silyloxycyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C2/C=C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](N=[N+]=[N-])C2)cc1
InChIInChI=1S/C22H34N4O4SSi/c1-15(2)32(16(3)4,17(5)6)29-22-13-10-19(14-21(22)24-26-23)25-30-31(27,28)20-11-8-18(7)9-12-20/h8-13,15-17,21-22H,14H2,1-7H3/b25-19-/t21-,22-/m1/s1
InChIKeyXZWOXHWZNCPKAQ-UIBBSPQCSA-N
XLogP6.26
TPSA113.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.69
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(E)-[(4R,5R)-5-azido-4-tri(propan-2-yl)silyloxycyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino] 4-methylbenzenesulfonate
CID 101195011
[(E)-[5-(4-methylphenyl)-3-thiophen-2-ylcyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate
CID 11510427
[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
CID 5229184
[(10-oxophenanthren-9-ylidene)amino] 4-methylbenzenesulfonate
CID 73219413
tert-butyl (3S,4R)-3-azido-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 118041838
[[6,7-bis(ethenyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] 4-methylbenzenesulfonate
CID 145362674
3-azidopropyl 4-methylbenzenesulfonate
CID 10753505
6-tri(propan-2-yl)silyloxyhexyl 4-methylbenzenesulfonate
CID 54672398
(2-deuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10444469
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[(1S,2R,3S,4S,5R)-2-azido-3-fluoro-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 46223635
2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate
CID 139843459

Frequently Asked Questions

What is the IUPAC name of [(E)-[(4R,5R)-5-azido-4-tri(propan-2-yl)silyloxycyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-[(4R,5R)-5-azido-4-tri(propan-2-yl)silyloxycyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate (CID 10906933) is [(E)-[(4R,5R)-5-azido-4-tri(propan-2-yl)silyloxycyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-[(4R,5R)-5-azido-4-tri(propan-2-yl)silyloxycyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-[(4R,5R)-5-azido-4-tri(propan-2-yl)silyloxycyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/N=C2/C=C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](N=[N+]=[N-])C2)cc1.
What is the InChIKey of [(E)-[(4R,5R)-5-azido-4-tri(propan-2-yl)silyloxycyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is XZWOXHWZNCPKAQ-UIBBSPQCSA-N. The full InChI is InChI=1S/C22H34N4O4SSi/c1-15(2)32(16(3)4,17(5)6)29-22-13-10-19(14-21(22)24-26-23)25-30-31(27,28)20-11-8-18(7)9-12-20/h8-13,15-17,21-22H,14H2,1-7H3/b25-19-/t21-,22-/m1/s1.
What are the key properties of [(E)-[(4R,5R)-5-azido-4-tri(propan-2-yl)silyloxycyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate?
[(E)-[(4R,5R)-5-azido-4-tri(propan-2-yl)silyloxycyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 478.69 g/mol, XLogP of 6.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(4R,5R)-5-azido-4-tri(propan-2-yl)silyloxycyclohex-2-en-1-ylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 10906933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).