(4-acetyloxyphenyl)-benzyl-methylsulfanium;bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C48H58F6INO10S4 — CID 157304967

IUPAC(4-acetyloxyphenyl)-benzyl-methylsulfanium;bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC(=O)Oc1ccc([S+](C)Cc2ccccc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H26I.C16H17O2S.C10H16O4S.C2F6NO4S2/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-13(17)18-15-8-10-16(11-9-15)19(2)12-14-6-4-3-5-7-14;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-14H,1-6H3;3-11H,12H2,1-2H3;7H,3-6H2,1-2H3,(H,12,13,14);/q2*+1;;-1/p-1
InChIKeyBCISZWZVNRQCJK-UHFFFAOYSA-M
MW1178.15 g/mol
LogP7.82
Rot. Bonds10

About (4-acetyloxyphenyl)-benzyl-methylsulfanium;bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

(4-acetyloxyphenyl)-benzyl-methylsulfanium;bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 157304967) has the molecular formula C48H58F6INO10S4 and a molecular weight of 1178.15 g/mol. Its IUPAC name is (4-acetyloxyphenyl)-benzyl-methylsulfanium;bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name(4-acetyloxyphenyl)-benzyl-methylsulfanium;bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID157304967
Molecular FormulaC48H58F6INO10S4
Molecular Weight1178.15 g/mol
Exact Mass1177.19
IUPAC Name(4-acetyloxyphenyl)-benzyl-methylsulfanium;bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC(=O)Oc1ccc([S+](C)Cc2ccccc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H26I.C16H17O2S.C10H16O4S.C2F6NO4S2/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-13(17)18-15-8-10-16(11-9-15)19(2)12-14-6-4-3-5-7-14;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-14H,1-6H3;3-11H,12H2,1-2H3;7H,3-6H2,1-2H3,(H,12,13,14);/q2*+1;;-1/p-1
InChIKeyBCISZWZVNRQCJK-UHFFFAOYSA-M
XLogP7.82
TPSA182.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001178.15
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (4-acetyloxyphenyl)-benzyl-methylsulfanium;bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate with MolForge

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Related Compounds

trifluoromethanesulfonate;tris[4-[2-(9H-fluoren-9-yl)acetyl]oxyphenyl]sulfanium
CID 88490984
1-[Diazo-(2,4-dimethylphenyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;4-methylbenzenesulfonate;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;triphenylsulfanium
CID 157315553
2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
CID 157364320
2-(Adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;bis([4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium);[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,3,3-tetrafluorobutane-1-sulfonate
CID 157368554
1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;1,1,2,2,3,3-hexafluoro-N-methylsulfonyl-3-(2,4,6-tricyclohexylphenyl)sulfonylpropane-1-sulfonamide;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenyl)sulfonylpropane-1-sulfonic acid;(3-methoxyphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-methoxyphenyl)sulfanium
CID 157648780
[3,5-Dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]ethyl 2,2-difluoropropanoate
CID 157702670
1,4-Dioxo-1,4-diphenoxybutane-2-sulfonate;1-(2-methylbutan-2-yl)-4-[4-(2-methylbutan-2-yl)phenyl]iodanuidylbenzene;2,2,3,3,4,4,5,5,5-nonafluoropentanoate;tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;tris(triphenylsulfanium);1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
CID 158049857
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2-trifluorobutane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;bis(4-tert-butylphenyl)iodanium;bis[4-(2-methylbutan-2-yloxy)phenyl]iodanium;bis(4-propan-2-ylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2-trifluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate;bis(triphenylsulfanium)
CID 158351323
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(triphenylsulfanium)
CID 158767859
Bis(4-tert-butylphenyl)iodanium;2-decoxy-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-octoxy-2-oxoethanesulfonate;1,1-difluoro-2-oxodecane-1-sulfonate;1,1-difluoro-2-oxo-2-tetradecoxyethanesulfonate;1,1-difluoro-2-oxo-2-tridecoxyethanesulfonate;(4-ethoxyphenyl)-diphenylsulfanium;2-[(3-ethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonate;(4-methylphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
CID 159158559
2-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate
CID 159409613
Bis(4-tert-butylphenyl)iodanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;triphenylsulfanium;1,4-xylene
CID 159565182

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxyphenyl)-benzyl-methylsulfanium;bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of (4-acetyloxyphenyl)-benzyl-methylsulfanium;bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 157304967) is (4-acetyloxyphenyl)-benzyl-methylsulfanium;bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for (4-acetyloxyphenyl)-benzyl-methylsulfanium;bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for (4-acetyloxyphenyl)-benzyl-methylsulfanium;bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC(=O)Oc1ccc([S+](C)Cc2ccccc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (4-acetyloxyphenyl)-benzyl-methylsulfanium;bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is BCISZWZVNRQCJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26I.C16H17O2S.C10H16O4S.C2F6NO4S2/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-13(17)18-15-8-10-16(11-9-15)19(2)12-14-6-4-3-5-7-14;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-14H,1-6H3;3-11H,12H2,1-2H3;7H,3-6H2,1-2H3,(H,12,13,14);/q2*+1;;-1/p-1.
What are the key properties of (4-acetyloxyphenyl)-benzyl-methylsulfanium;bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
(4-acetyloxyphenyl)-benzyl-methylsulfanium;bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 1178.15 g/mol, XLogP of 7.82, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxyphenyl)-benzyl-methylsulfanium;bis(4-tert-butylphenyl)iodanium;bis(trifluoromethylsulfonyl)azanide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 157304967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).