(4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((4-tert-butylphenyl)iodanium);ethane;1-(methoxyperoxysulfanylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C81H110I2O5S3+4 — CID 160589401

IUPAC(4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((4-tert-butylphenyl)iodanium);ethane;1-(methoxyperoxysulfanylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC.CC.CC.CC(C)(C)c1ccc([IH+])cc1.CC(C)(C)c1ccc([IH+])cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COOOSCC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C22H23OS.C22H23S.C11H18O4S.2C10H14I.3C2H6/c1-2-3-18-23-19-14-16-22(17-15-19)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-10(2)8-4-5-11(10,9(12)6-8)7-16-15-14-13-3;2*1-10(2,3)8-4-6-9(11)7-5-8;3*1-2/h4-17H,2-3,18H2,1H3;4-17H,1-3H3;8H,4-7H2,1-3H3;2*4-7,11H,1-3H3;3*1-2H3/q2*+1;;2*+1;;;
InChIKeyRCURMOWXWSJBCN-UHFFFAOYSA-N
MW1513.77 g/mol
LogP16.54
Rot. Bonds15

About (4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((4-tert-butylphenyl)iodanium);ethane;1-(methoxyperoxysulfanylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((4-tert-butylphenyl)iodanium);ethane;1-(methoxyperoxysulfanylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 160589401) has the molecular formula C81H110I2O5S3+4 and a molecular weight of 1513.77 g/mol. Its IUPAC name is (4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((4-tert-butylphenyl)iodanium);ethane;1-(methoxyperoxysulfanylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((4-tert-butylphenyl)iodanium);ethane;1-(methoxyperoxysulfanylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID160589401
Molecular FormulaC81H110I2O5S3+4
Molecular Weight1513.77 g/mol
Exact Mass1512.56
IUPAC Name(4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((4-tert-butylphenyl)iodanium);ethane;1-(methoxyperoxysulfanylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC.CC.CC.CC(C)(C)c1ccc([IH+])cc1.CC(C)(C)c1ccc([IH+])cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COOOSCC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C22H23OS.C22H23S.C11H18O4S.2C10H14I.3C2H6/c1-2-3-18-23-19-14-16-22(17-15-19)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-10(2)8-4-5-11(10,9(12)6-8)7-16-15-14-13-3;2*1-10(2,3)8-4-6-9(11)7-5-8;3*1-2/h4-17H,2-3,18H2,1H3;4-17H,1-3H3;8H,4-7H2,1-3H3;2*4-7,11H,1-3H3;3*1-2H3/q2*+1;;2*+1;;;
InChIKeyRCURMOWXWSJBCN-UHFFFAOYSA-N
XLogP16.54
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001513.77
LogP ≤ 516.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((4-tert-butylphenyl)iodanium);ethane;1-(methoxyperoxysulfanylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (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) is (4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((4-tert-butylphenyl)iodanium);ethane;1-(methoxyperoxysulfanylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((4-tert-butylphenyl)iodanium);ethane;1-(methoxyperoxysulfanylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((4-tert-butylphenyl)iodanium);ethane;1-(methoxyperoxysulfanylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC.CC.CC.CC(C)(C)c1ccc([IH+])cc1.CC(C)(C)c1ccc([IH+])cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COOOSCC12CCC(CC1=O)C2(C)C.
What is the InChIKey of (4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((4-tert-butylphenyl)iodanium);ethane;1-(methoxyperoxysulfanylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is RCURMOWXWSJBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23OS.C22H23S.C11H18O4S.2C10H14I.3C2H6/c1-2-3-18-23-19-14-16-22(17-15-19)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-10(2)8-4-5-11(10,9(12)6-8)7-16-15-14-13-3;2*1-10(2,3)8-4-6-9(11)7-5-8;3*1-2/h4-17H,2-3,18H2,1H3;4-17H,1-3H3;8H,4-7H2,1-3H3;2*4-7,11H,1-3H3;3*1-2H3/q2*+1;;2*+1;;;.
What are the key properties of (4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((4-tert-butylphenyl)iodanium);ethane;1-(methoxyperoxysulfanylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((4-tert-butylphenyl)iodanium);ethane;1-(methoxyperoxysulfanylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 1513.77 g/mol, XLogP of 16.54, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-diphenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;bis((4-tert-butylphenyl)iodanium);ethane;1-(methoxyperoxysulfanylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 160589401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).