1-[[bis(4-tert-butylphenyl)-λ3-iodanyl]oxyperoxysulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C30H41IO4S — CID 59887192

IUPAC1-[[bis(4-tert-butylphenyl)-λ3-iodanyl]oxyperoxysulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC(C)(C)c1ccc(I(OOOSCC23CCC(CC2=O)C3(C)C)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H41IO4S/c1-27(2,3)21-9-13-24(14-10-21)31(25-15-11-22(12-16-25)28(4,5)6)33-34-35-36-20-30-18-17-23(19-26(30)32)29(30,7)8/h9-16,23H,17-20H2,1-8H3
InChIKeyNXGNNPVTIFLRDQ-UHFFFAOYSA-N
MW624.63 g/mol
LogP8.67
Rot. Bonds8

About 1-[[bis(4-tert-butylphenyl)-λ3-iodanyl]oxyperoxysulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

1-[[bis(4-tert-butylphenyl)-λ3-iodanyl]oxyperoxysulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 59887192) has the molecular formula C30H41IO4S and a molecular weight of 624.63 g/mol. Its IUPAC name is 1-[[bis(4-tert-butylphenyl)-λ3-iodanyl]oxyperoxysulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1-[[bis(4-tert-butylphenyl)-λ3-iodanyl]oxyperoxysulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID59887192
Molecular FormulaC30H41IO4S
Molecular Weight624.63 g/mol
Exact Mass624.18
IUPAC Name1-[[bis(4-tert-butylphenyl)-λ3-iodanyl]oxyperoxysulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC(C)(C)c1ccc(I(OOOSCC23CCC(CC2=O)C3(C)C)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H41IO4S/c1-27(2,3)21-9-13-24(14-10-21)31(25-15-11-22(12-16-25)28(4,5)6)33-34-35-36-20-30-18-17-23(19-26(30)32)29(30,7)8/h9-16,23H,17-20H2,1-8H3
InChIKeyNXGNNPVTIFLRDQ-UHFFFAOYSA-N
XLogP8.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.63
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7,7-dimethyl-1-(methylperoxysulfanylmethyl)bicyclo[2.2.1]heptan-2-one
CID 90381227
(4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((4-tert-butylphenyl)iodanium);ethane;1-(methoxyperoxysulfanylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 160589401
7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one
CID 58100465
N-(4-tert-butylphenyl)-1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 22489504
7,7-dimethyl-1-(sulfenatooxyperoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 140699391
1-(hydroxysulfanyloxyperoxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 90295272
(4-tert-butylphenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenylsulfanium
CID 22593363
1-[bis(4-tert-butylphenyl)-iodomethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 174945066
7,7-dimethyl-1-(trioxidanylsulfanylmethyl)bicyclo[2.2.1]heptan-2-one;(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine
CID 161282257
1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 122603320
7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174371835
2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)acetamide
CID 174448310

Frequently Asked Questions

What is the IUPAC name of 1-[[bis(4-tert-butylphenyl)-λ3-iodanyl]oxyperoxysulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1-[[bis(4-tert-butylphenyl)-λ3-iodanyl]oxyperoxysulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 59887192) is 1-[[bis(4-tert-butylphenyl)-λ3-iodanyl]oxyperoxysulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1-[[bis(4-tert-butylphenyl)-λ3-iodanyl]oxyperoxysulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1-[[bis(4-tert-butylphenyl)-λ3-iodanyl]oxyperoxysulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC(C)(C)c1ccc(I(OOOSCC23CCC(CC2=O)C3(C)C)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-[[bis(4-tert-butylphenyl)-λ3-iodanyl]oxyperoxysulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is NXGNNPVTIFLRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41IO4S/c1-27(2,3)21-9-13-24(14-10-21)31(25-15-11-22(12-16-25)28(4,5)6)33-34-35-36-20-30-18-17-23(19-26(30)32)29(30,7)8/h9-16,23H,17-20H2,1-8H3.
What are the key properties of 1-[[bis(4-tert-butylphenyl)-λ3-iodanyl]oxyperoxysulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
1-[[bis(4-tert-butylphenyl)-λ3-iodanyl]oxyperoxysulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 624.63 g/mol, XLogP of 8.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[bis(4-tert-butylphenyl)-λ3-iodanyl]oxyperoxysulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 59887192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).