[3-(4-iodopyrazol-1-yl)-2-triethylsilyloxypropyl] 4-methylbenzenesulfonate

C19H29IN2O4SSi — CID 140698281

IUPAC[3-(4-iodopyrazol-1-yl)-2-triethylsilyloxypropyl] 4-methylbenzenesulfonate
SMILESCC[Si](CC)(CC)OC(COS(=O)(=O)c1ccc(C)cc1)Cn1cc(I)cn1
InChIInChI=1S/C19H29IN2O4SSi/c1-5-28(6-2,7-3)26-18(14-22-13-17(20)12-21-22)15-25-27(23,24)19-10-8-16(4)9-11-19/h8-13,18H,5-7,14-15H2,1-4H3
InChIKeySYNDPKVWMWKERL-UHFFFAOYSA-N
MW536.51 g/mol
LogP4.59
Rot. Bonds11

About [3-(4-iodopyrazol-1-yl)-2-triethylsilyloxypropyl] 4-methylbenzenesulfonate

[3-(4-iodopyrazol-1-yl)-2-triethylsilyloxypropyl] 4-methylbenzenesulfonate (PubChem CID 140698281) has the molecular formula C19H29IN2O4SSi and a molecular weight of 536.51 g/mol. Its IUPAC name is [3-(4-iodopyrazol-1-yl)-2-triethylsilyloxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(4-iodopyrazol-1-yl)-2-triethylsilyloxypropyl] 4-methylbenzenesulfonate
PubChem CID140698281
Molecular FormulaC19H29IN2O4SSi
Molecular Weight536.51 g/mol
Exact Mass536.07
IUPAC Name[3-(4-iodopyrazol-1-yl)-2-triethylsilyloxypropyl] 4-methylbenzenesulfonate
SMILESCC[Si](CC)(CC)OC(COS(=O)(=O)c1ccc(C)cc1)Cn1cc(I)cn1
InChIInChI=1S/C19H29IN2O4SSi/c1-5-28(6-2,7-3)26-18(14-22-13-17(20)12-21-22)15-25-27(23,24)19-10-8-16(4)9-11-19/h8-13,18H,5-7,14-15H2,1-4H3
InChIKeySYNDPKVWMWKERL-UHFFFAOYSA-N
XLogP4.59
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate
CID 87332090
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074
[(3S)-4-iodo-1-phenyl-3-triethylsilyloxybutyl] 4-methylbenzenesulfonate
CID 87332383
2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 76824489
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
ethyl 2-[1-(4-methylphenyl)sulfonyloxypropan-2-yl]pyrazole-3-carboxylate
CID 166888921
2,3-dibromopropyl 4-methylbenzenesulfonate
CID 88837197

Frequently Asked Questions

What is the IUPAC name of [3-(4-iodopyrazol-1-yl)-2-triethylsilyloxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(4-iodopyrazol-1-yl)-2-triethylsilyloxypropyl] 4-methylbenzenesulfonate (CID 140698281) is [3-(4-iodopyrazol-1-yl)-2-triethylsilyloxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(4-iodopyrazol-1-yl)-2-triethylsilyloxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(4-iodopyrazol-1-yl)-2-triethylsilyloxypropyl] 4-methylbenzenesulfonate is CC[Si](CC)(CC)OC(COS(=O)(=O)c1ccc(C)cc1)Cn1cc(I)cn1.
What is the InChIKey of [3-(4-iodopyrazol-1-yl)-2-triethylsilyloxypropyl] 4-methylbenzenesulfonate?
The InChIKey is SYNDPKVWMWKERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29IN2O4SSi/c1-5-28(6-2,7-3)26-18(14-22-13-17(20)12-21-22)15-25-27(23,24)19-10-8-16(4)9-11-19/h8-13,18H,5-7,14-15H2,1-4H3.
What are the key properties of [3-(4-iodopyrazol-1-yl)-2-triethylsilyloxypropyl] 4-methylbenzenesulfonate?
[3-(4-iodopyrazol-1-yl)-2-triethylsilyloxypropyl] 4-methylbenzenesulfonate has a molecular weight of 536.51 g/mol, XLogP of 4.59, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-iodopyrazol-1-yl)-2-triethylsilyloxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 140698281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).