[phenyl-(3-trimethylsilyloxyphenyl)-λ3-iodanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C25H33IO5SSi — CID 139721239

IUPAC[phenyl-(3-trimethylsilyloxyphenyl)-λ3-iodanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)OI(c1ccccc1)c1cccc(O[Si](C)(C)C)c1)C(=O)C2
InChIInChI=1S/C25H33IO5SSi/c1-24(2)19-14-15-25(24,23(27)16-19)18-32(28,29)31-26(20-10-7-6-8-11-20)21-12-9-13-22(17-21)30-33(3,4)5/h6-13,17,19H,14-16,18H2,1-5H3
InChIKeyHGMQRTARHCCQNX-UHFFFAOYSA-N
MW600.59 g/mol
LogP6.10
Rot. Bonds8

About [phenyl-(3-trimethylsilyloxyphenyl)-λ3-iodanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[phenyl-(3-trimethylsilyloxyphenyl)-λ3-iodanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 139721239) has the molecular formula C25H33IO5SSi and a molecular weight of 600.59 g/mol. Its IUPAC name is [phenyl-(3-trimethylsilyloxyphenyl)-λ3-iodanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name[phenyl-(3-trimethylsilyloxyphenyl)-λ3-iodanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID139721239
Molecular FormulaC25H33IO5SSi
Molecular Weight600.59 g/mol
Exact Mass600.09
IUPAC Name[phenyl-(3-trimethylsilyloxyphenyl)-λ3-iodanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)OI(c1ccccc1)c1cccc(O[Si](C)(C)C)c1)C(=O)C2
InChIInChI=1S/C25H33IO5SSi/c1-24(2)19-14-15-25(24,23(27)16-19)18-32(28,29)31-26(20-10-7-6-8-11-20)21-12-9-13-22(17-21)30-33(3,4)5/h6-13,17,19H,14-16,18H2,1-5H3
InChIKeyHGMQRTARHCCQNX-UHFFFAOYSA-N
XLogP6.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.59
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [phenyl-(3-trimethylsilyloxyphenyl)-λ3-iodanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of [phenyl-(3-trimethylsilyloxyphenyl)-λ3-iodanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 139721239) is [phenyl-(3-trimethylsilyloxyphenyl)-λ3-iodanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for [phenyl-(3-trimethylsilyloxyphenyl)-λ3-iodanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for [phenyl-(3-trimethylsilyloxyphenyl)-λ3-iodanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)OI(c1ccccc1)c1cccc(O[Si](C)(C)C)c1)C(=O)C2.
What is the InChIKey of [phenyl-(3-trimethylsilyloxyphenyl)-λ3-iodanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is HGMQRTARHCCQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33IO5SSi/c1-24(2)19-14-15-25(24,23(27)16-19)18-32(28,29)31-26(20-10-7-6-8-11-20)21-12-9-13-22(17-21)30-33(3,4)5/h6-13,17,19H,14-16,18H2,1-5H3.
What are the key properties of [phenyl-(3-trimethylsilyloxyphenyl)-λ3-iodanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
[phenyl-(3-trimethylsilyloxyphenyl)-λ3-iodanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 600.59 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl-(3-trimethylsilyloxyphenyl)-λ3-iodanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 139721239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).