(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;10-phenylphenoxathiin-10-ium

C81H85F5O17S4 — CID 165048140

IUPAC(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;10-phenylphenoxathiin-10-ium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C22H23S.C21H24O9S.C20H27F5O7S.C18H13OS/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-21(2,3)20(24)30-17-13-9-12-15(19(23)29-16(12)17)14(13)18(22)28-10-5-7-11(8-6-10)31(25,26)27;1-4-16(2,3)14(26)32-18-8-11-5-12(9-18)7-17(6-11,10-18)15(27)31-13(19(21,22)23)20(24,25)33(28,29)30;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h4-17H,1-3H3;5-8,12-17H,4,9H2,1-3H3,(H,25,26,27);11-13H,4-10H2,1-3H3,(H,28,29,30);1-13H/q+1;;;+1/p-2
InChIKeyPFNSIKVBOCTXMY-UHFFFAOYSA-L
MW1553.81 g/mol
LogP16.54
Rot. Bonds17

About (4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;10-phenylphenoxathiin-10-ium

(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;10-phenylphenoxathiin-10-ium (PubChem CID 165048140) has the molecular formula C81H85F5O17S4 and a molecular weight of 1553.81 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;10-phenylphenoxathiin-10-ium.

Molecular Properties

Compound Name(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;10-phenylphenoxathiin-10-ium
PubChem CID165048140
Molecular FormulaC81H85F5O17S4
Molecular Weight1553.81 g/mol
Exact Mass1552.46
IUPAC Name(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;10-phenylphenoxathiin-10-ium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C22H23S.C21H24O9S.C20H27F5O7S.C18H13OS/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-21(2,3)20(24)30-17-13-9-12-15(19(23)29-16(12)17)14(13)18(22)28-10-5-7-11(8-6-10)31(25,26)27;1-4-16(2,3)14(26)32-18-8-11-5-12(9-18)7-17(6-11,10-18)15(27)31-13(19(21,22)23)20(24,25)33(28,29)30;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h4-17H,1-3H3;5-8,12-17H,4,9H2,1-3H3,(H,25,26,27);11-13H,4-10H2,1-3H3,(H,28,29,30);1-13H/q+1;;;+1/p-2
InChIKeyPFNSIKVBOCTXMY-UHFFFAOYSA-L
XLogP16.54
TPSA255.13 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001553.81
LogP ≤ 516.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;10-phenylphenoxathiin-10-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;10-phenylphenoxathiin-10-ium?
The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;10-phenylphenoxathiin-10-ium (CID 165048140) is (4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;10-phenylphenoxathiin-10-ium.
What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;10-phenylphenoxathiin-10-ium?
The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;10-phenylphenoxathiin-10-ium is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;10-phenylphenoxathiin-10-ium?
The InChIKey is PFNSIKVBOCTXMY-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H23S.C21H24O9S.C20H27F5O7S.C18H13OS/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-21(2,3)20(24)30-17-13-9-12-15(19(23)29-16(12)17)14(13)18(22)28-10-5-7-11(8-6-10)31(25,26)27;1-4-16(2,3)14(26)32-18-8-11-5-12(9-18)7-17(6-11,10-18)15(27)31-13(19(21,22)23)20(24,25)33(28,29)30;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h4-17H,1-3H3;5-8,12-17H,4,9H2,1-3H3,(H,25,26,27);11-13H,4-10H2,1-3H3,(H,28,29,30);1-13H/q+1;;;+1/p-2.
What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;10-phenylphenoxathiin-10-ium?
(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;10-phenylphenoxathiin-10-ium has a molecular weight of 1553.81 g/mol, XLogP of 16.54, 17 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;10-phenylphenoxathiin-10-ium is sourced from PubChem (CID 165048140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).