[tris(3-trimethylsilyloxyphenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C37H54O7S2Si3 — CID 139752126

IUPAC[tris(3-trimethylsilyloxyphenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)OS(c1cccc(O[Si](C)(C)C)c1)(c1cccc(O[Si](C)(C)C)c1)c1cccc(O[Si](C)(C)C)c1)C(=O)C2
InChIInChI=1S/C37H54O7S2Si3/c1-36(2)28-21-22-37(36,35(38)23-28)27-45(39,40)44-46(32-18-12-15-29(24-32)41-47(3,4)5,33-19-13-16-30(25-33)42-48(6,7)8)34-20-14-17-31(26-34)43-49(9,10)11/h12-20,24-26,28H,21-23,27H2,1-11H3
InChIKeyZFMFPCQZSNRYRP-UHFFFAOYSA-N
MW759.22 g/mol
LogP10.27
Rot. Bonds13

About [tris(3-trimethylsilyloxyphenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[tris(3-trimethylsilyloxyphenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 139752126) has the molecular formula C37H54O7S2Si3 and a molecular weight of 759.22 g/mol. Its IUPAC name is [tris(3-trimethylsilyloxyphenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name[tris(3-trimethylsilyloxyphenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID139752126
Molecular FormulaC37H54O7S2Si3
Molecular Weight759.22 g/mol
Exact Mass758.26
IUPAC Name[tris(3-trimethylsilyloxyphenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)OS(c1cccc(O[Si](C)(C)C)c1)(c1cccc(O[Si](C)(C)C)c1)c1cccc(O[Si](C)(C)C)c1)C(=O)C2
InChIInChI=1S/C37H54O7S2Si3/c1-36(2)28-21-22-37(36,35(38)23-28)27-45(39,40)44-46(32-18-12-15-29(24-32)41-47(3,4)5,33-19-13-16-30(25-33)42-48(6,7)8)34-20-14-17-31(26-34)43-49(9,10)11/h12-20,24-26,28H,21-23,27H2,1-11H3
InChIKeyZFMFPCQZSNRYRP-UHFFFAOYSA-N
XLogP10.27
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.22
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[tris[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139752136
[phenyl-(3-trimethylsilyloxyphenyl)-λ3-iodanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139721239
[dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 175132930
(benzyl-methyl-phenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139974889
CID 175872146
CID 175872146
[methoxy(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139975023
CID 53427530
CID 53427530
(2,5-dioxopyrrolidin-1-yl) [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 15404531
(benzyl-ethyl-methyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139974945
(4-nitrophenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 22593402
[(Z)-[(3E)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxyimino]butan-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 20811032
[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy-diethylstannyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 124629749

Frequently Asked Questions

What is the IUPAC name of [tris(3-trimethylsilyloxyphenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of [tris(3-trimethylsilyloxyphenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 139752126) is [tris(3-trimethylsilyloxyphenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for [tris(3-trimethylsilyloxyphenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for [tris(3-trimethylsilyloxyphenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)OS(c1cccc(O[Si](C)(C)C)c1)(c1cccc(O[Si](C)(C)C)c1)c1cccc(O[Si](C)(C)C)c1)C(=O)C2.
What is the InChIKey of [tris(3-trimethylsilyloxyphenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is ZFMFPCQZSNRYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54O7S2Si3/c1-36(2)28-21-22-37(36,35(38)23-28)27-45(39,40)44-46(32-18-12-15-29(24-32)41-47(3,4)5,33-19-13-16-30(25-33)42-48(6,7)8)34-20-14-17-31(26-34)43-49(9,10)11/h12-20,24-26,28H,21-23,27H2,1-11H3.
What are the key properties of [tris(3-trimethylsilyloxyphenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
[tris(3-trimethylsilyloxyphenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 759.22 g/mol, XLogP of 10.27, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [tris(3-trimethylsilyloxyphenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 139752126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).