2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis((2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxy-2-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxy-3-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C140H197F3O28S2 — CID 158622317

IUPAC2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis((2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxy-2-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxy-3-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESCCC(C)(C)C(=O)OC1(C)CC(=O)OC1C.CCC(C)(C)C(=O)OC1(C)CC(=O)OC1C.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)Oc1ccc(O)c(C)c1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(O)cc1C.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.2C20H32O2.C18H13S.2C13H18O3.2C12H20O4.C12H16O3/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;2*1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-13(3,4)12(15)16-10-6-7-11(14)9(2)8-10;1-5-13(3,4)12(15)16-11-7-6-10(14)8-9(11)2;2*1-6-11(3,4)10(14)16-12(5)7-9(13)15-8(12)2;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10/h12-14H,4-11H2,1-3H3,(H,26,27,28);2*12-17H,5-11H2,1-4H3;1-13H;2*6-8,14H,5H2,1-4H3;2*8H,6-7H2,1-5H3;5-8,13H,4H2,1-3H3/q;;;+1;;;;;/p-1
InChIKeyHYDRVSXPUXMAJS-UHFFFAOYSA-M
MW2449.22 g/mol
LogP31.63
Rot. Bonds31

About 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis((2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxy-2-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxy-3-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis((2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxy-2-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxy-3-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 158622317) has the molecular formula C140H197F3O28S2 and a molecular weight of 2449.22 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis((2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxy-2-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxy-3-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

Compound Name2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis((2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxy-2-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxy-3-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
PubChem CID158622317
Molecular FormulaC140H197F3O28S2
Molecular Weight2449.22 g/mol
Exact Mass2447.34
IUPAC Name2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis((2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxy-2-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxy-3-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESCCC(C)(C)C(=O)OC1(C)CC(=O)OC1C.CCC(C)(C)C(=O)OC1(C)CC(=O)OC1C.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)Oc1ccc(O)c(C)c1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(O)cc1C.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.2C20H32O2.C18H13S.2C13H18O3.2C12H20O4.C12H16O3/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;2*1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-13(3,4)12(15)16-10-6-7-11(14)9(2)8-10;1-5-13(3,4)12(15)16-11-7-6-10(14)8-9(11)2;2*1-6-11(3,4)10(14)16-12(5)7-9(13)15-8(12)2;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10/h12-14H,4-11H2,1-3H3,(H,26,27,28);2*12-17H,5-11H2,1-4H3;1-13H;2*6-8,14H,5H2,1-4H3;2*8H,6-7H2,1-5H3;5-8,13H,4H2,1-3H3/q;;;+1;;;;;/p-1
InChIKeyHYDRVSXPUXMAJS-UHFFFAOYSA-M
XLogP31.63
TPSA407.19 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds31
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002449.22
LogP ≤ 531.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

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': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis((2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxy-2-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxy-3-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The IUPAC name of 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis((2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxy-2-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxy-3-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 158622317) is 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis((2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxy-2-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxy-3-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.
What is the SMILES notation for 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis((2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxy-2-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxy-3-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The canonical SMILES for 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis((2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxy-2-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxy-3-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is CCC(C)(C)C(=O)OC1(C)CC(=O)OC1C.CCC(C)(C)C(=O)OC1(C)CC(=O)OC1C.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)Oc1ccc(O)c(C)c1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(O)cc1C.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis((2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxy-2-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxy-3-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The InChIKey is HYDRVSXPUXMAJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.2C20H32O2.C18H13S.2C13H18O3.2C12H20O4.C12H16O3/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;2*1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-13(3,4)12(15)16-10-6-7-11(14)9(2)8-10;1-5-13(3,4)12(15)16-11-7-6-10(14)8-9(11)2;2*1-6-11(3,4)10(14)16-12(5)7-9(13)15-8(12)2;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10/h12-14H,4-11H2,1-3H3,(H,26,27,28);2*12-17H,5-11H2,1-4H3;1-13H;2*6-8,14H,5H2,1-4H3;2*8H,6-7H2,1-5H3;5-8,13H,4H2,1-3H3/q;;;+1;;;;;/p-1.
What are the key properties of 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis((2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxy-2-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxy-3-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis((2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxy-2-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxy-3-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 2449.22 g/mol, XLogP of 31.63, 31 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis((2,3-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxy-2-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxy-3-methylphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 158622317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).