2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-benzoyloxyethanesulfonate;bis(4-tert-butylphenyl)iodanium;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate

C122H135IO16S6 — CID 159084362

IUPAC2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-benzoyloxyethanesulfonate;bis(4-tert-butylphenyl)iodanium;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])c1ccccc1.O=C([O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C20H26I.C18H13OS.2C18H15S.C15H24O3S.C13H20O5S.C11H16O2.C9H10O5S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;10-9(8-4-2-1-3-5-8)14-6-7-15(11,12)13/h7-14H,1-6H3;1-13H;2*1-15H;7-11H,1-6H3,(H,16,17,18);9-11H,1-8H2,(H,15,16,17);7-9H,1-6H2,(H,12,13);1-5H,6-7H2,(H,11,12,13)/q4*+1;;;;/p-4
InChIKeyKBGJIPIIVOXTPG-UHFFFAOYSA-J
MW2176.71 g/mol
LogP23.46
Rot. Bonds22

About 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-benzoyloxyethanesulfonate;bis(4-tert-butylphenyl)iodanium;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate

2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-benzoyloxyethanesulfonate;bis(4-tert-butylphenyl)iodanium;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 159084362) has the molecular formula C122H135IO16S6 and a molecular weight of 2176.71 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-benzoyloxyethanesulfonate;bis(4-tert-butylphenyl)iodanium;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-benzoyloxyethanesulfonate;bis(4-tert-butylphenyl)iodanium;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID159084362
Molecular FormulaC122H135IO16S6
Molecular Weight2176.71 g/mol
Exact Mass2174.71
IUPAC Name2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-benzoyloxyethanesulfonate;bis(4-tert-butylphenyl)iodanium;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])c1ccccc1.O=C([O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C20H26I.C18H13OS.2C18H15S.C15H24O3S.C13H20O5S.C11H16O2.C9H10O5S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;10-9(8-4-2-1-3-5-8)14-6-7-15(11,12)13/h7-14H,1-6H3;1-13H;2*1-15H;7-11H,1-6H3,(H,16,17,18);9-11H,1-8H2,(H,15,16,17);7-9H,1-6H2,(H,12,13);1-5H,6-7H2,(H,11,12,13)/q4*+1;;;;/p-4
InChIKeyKBGJIPIIVOXTPG-UHFFFAOYSA-J
XLogP23.46
TPSA273.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002176.71
LogP ≤ 523.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-benzoyloxyethanesulfonate;bis(4-tert-butylphenyl)iodanium;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate with MolForge

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Related Compounds

Bis(4-tert-butylphenyl)iodanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-methyl-3,5-bis(trifluoromethyl)benzene;1,4-xylene
CID 157176537
1-(3,3-Difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;1-(3-fluorobutyl)adamantane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)
CID 157382617
2-[3-(2-Methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)
CID 157429231
2-(Adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;4-tert-butylbenzoate;(4-tert-butylphenyl)-diphenylsulfanium;5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylphenyl)sulfonyloxybenzenesulfonate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium);bis(2,4,6-tri(propan-2-yl)benzenesulfonate)
CID 157550170
2-(Adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2-[diazo-(2,4,6-trimethylphenyl)sulfonylmethyl]sulfonyl-1,3,5-trimethylbenzene;1,1-difluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;10-phenylphenoxathiin-10-ium;triphenylsulfanium
CID 157714431
1-(Benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene
CID 158380163
1-(Benzenesulfonylsulfonyl)-4-butan-2-ylbenzene;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;methane;[4-(4-methoxyphenyl)sulfonylsulfonylphenyl] 2,2-dimethylbutanoate;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene
CID 158522797
Tetrakis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-fluorophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 159192833
[4-(4-Butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-(4-butan-2-ylbenzoyl)oxyphenyl]-phenyliodanium;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-methyl-3,5-bis(trifluoromethyl)benzene;2-methyl-1,3,5-tri(propan-2-yl)benzene;1,4-xylene
CID 159396866
2-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate
CID 159563680
2-(Adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2,5-dimethylbenzenesulfonate;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium);bis(2,4,6-tri(propan-2-yl)benzenesulfonate)
CID 160135038
(4-Tert-butylphenyl)-diphenylsulfanium;bis(2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate);10-phenylphenoxathiin-10-ium;10-phenylthioxanthen-10-ium-9-one;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);triphenylsulfanium
CID 160169031

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-benzoyloxyethanesulfonate;bis(4-tert-butylphenyl)iodanium;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-benzoyloxyethanesulfonate;bis(4-tert-butylphenyl)iodanium;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate (CID 159084362) is 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-benzoyloxyethanesulfonate;bis(4-tert-butylphenyl)iodanium;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-benzoyloxyethanesulfonate;bis(4-tert-butylphenyl)iodanium;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-benzoyloxyethanesulfonate;bis(4-tert-butylphenyl)iodanium;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])c1ccccc1.O=C([O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-benzoyloxyethanesulfonate;bis(4-tert-butylphenyl)iodanium;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is KBGJIPIIVOXTPG-UHFFFAOYSA-J. The full InChI is InChI=1S/C20H26I.C18H13OS.2C18H15S.C15H24O3S.C13H20O5S.C11H16O2.C9H10O5S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;10-9(8-4-2-1-3-5-8)14-6-7-15(11,12)13/h7-14H,1-6H3;1-13H;2*1-15H;7-11H,1-6H3,(H,16,17,18);9-11H,1-8H2,(H,15,16,17);7-9H,1-6H2,(H,12,13);1-5H,6-7H2,(H,11,12,13)/q4*+1;;;;/p-4.
What are the key properties of 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-benzoyloxyethanesulfonate;bis(4-tert-butylphenyl)iodanium;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate?
2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-benzoyloxyethanesulfonate;bis(4-tert-butylphenyl)iodanium;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 2176.71 g/mol, XLogP of 23.46, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-carboxylate;2-benzoyloxyethanesulfonate;bis(4-tert-butylphenyl)iodanium;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium);2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 159084362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).