(1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;triphenylsulfanium

C153H194F12O27S4 — CID 159531362

IUPAC(1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;triphenylsulfanium
SMILESCC1Cc2ccccc2C1C.CCC(C)(C)C(=O)OC1(Cc2ccccc2)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(OC(OC2CC3CC2C2CCCC32)C(C)C)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C26H38O4.C18H26O2.C18H13OS.C18H15S.C16H26O4.C13H17F3O.C12H16O3.C11H15F5O7S.C11H14.C10H16F4O5S/c1-6-26(4,5)25(27)29-19-12-10-18(11-13-19)28-24(16(2)3)30-23-15-17-14-22(23)21-9-7-8-20(17)21;1-4-17(2,3)16(19)20-18(12-8-9-13-18)14-15-10-6-5-7-11-15;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-9(2,3)8(18)22-5-6(17)23-7(10(12,13)14)11(15,16)24(19,20)21;1-8-7-10-5-3-4-6-11(10)9(8)2;1-4-8(2,3)7(15)19-6-5-9(11,12)10(13,14)20(16,17)18/h10-13,16-17,20-24H,6-9,14-15H2,1-5H3;5-7,10-11H,4,8-9,12-14H2,1-3H3;1-13H;1-15H;11,18-19H,4-10H2,1-3H3;5-9,17H,4H2,1-3H3;5-8,13H,4H2,1-3H3;7H,4-5H2,1-3H3,(H,19,20,21);3-6,8-9H,7H2,1-2H3;4-6H2,1-3H3,(H,16,17,18)/q;;2*+1;;;;;;/p-2
InChIKeyMDAQBFKLCIIGCP-UHFFFAOYSA-L
MW2821.45 g/mol
LogP35.98
Rot. Bonds40

About (1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;triphenylsulfanium

(1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;triphenylsulfanium (PubChem CID 159531362) has the molecular formula C153H194F12O27S4 and a molecular weight of 2821.45 g/mol. Its IUPAC name is (1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;triphenylsulfanium.

Molecular Properties

Compound Name(1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;triphenylsulfanium
PubChem CID159531362
Molecular FormulaC153H194F12O27S4
Molecular Weight2821.45 g/mol
Exact Mass2819.25
IUPAC Name(1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;triphenylsulfanium
SMILESCC1Cc2ccccc2C1C.CCC(C)(C)C(=O)OC1(Cc2ccccc2)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(OC(OC2CC3CC2C2CCCC32)C(C)C)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C26H38O4.C18H26O2.C18H13OS.C18H15S.C16H26O4.C13H17F3O.C12H16O3.C11H15F5O7S.C11H14.C10H16F4O5S/c1-6-26(4,5)25(27)29-19-12-10-18(11-13-19)28-24(16(2)3)30-23-15-17-14-22(23)21-9-7-8-20(17)21;1-4-17(2,3)16(19)20-18(12-8-9-13-18)14-15-10-6-5-7-11-15;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-9(2,3)8(18)22-5-6(17)23-7(10(12,13)14)11(15,16)24(19,20)21;1-8-7-10-5-3-4-6-11(10)9(8)2;1-4-8(2,3)7(15)19-6-5-9(11,12)10(13,14)20(16,17)18/h10-13,16-17,20-24H,6-9,14-15H2,1-5H3;5-7,10-11H,4,8-9,12-14H2,1-3H3;1-13H;1-15H;11,18-19H,4-10H2,1-3H3;5-9,17H,4H2,1-3H3;5-8,13H,4H2,1-3H3;7H,4-5H2,1-3H3,(H,19,20,21);3-6,8-9H,7H2,1-2H3;4-6H2,1-3H3,(H,16,17,18)/q;;2*+1;;;;;;/p-2
InChIKeyMDAQBFKLCIIGCP-UHFFFAOYSA-L
XLogP35.98
TPSA407.11 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds40
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002821.45
LogP ≤ 535.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;triphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;triphenylsulfanium?
The IUPAC name of (1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;triphenylsulfanium (CID 159531362) is (1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;triphenylsulfanium.
What is the SMILES notation for (1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;triphenylsulfanium?
The canonical SMILES for (1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;triphenylsulfanium is CC1Cc2ccccc2C1C.CCC(C)(C)C(=O)OC1(Cc2ccccc2)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(OC(OC2CC3CC2C2CCCC32)C(C)C)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of (1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;triphenylsulfanium?
The InChIKey is MDAQBFKLCIIGCP-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H38O4.C18H26O2.C18H13OS.C18H15S.C16H26O4.C13H17F3O.C12H16O3.C11H15F5O7S.C11H14.C10H16F4O5S/c1-6-26(4,5)25(27)29-19-12-10-18(11-13-19)28-24(16(2)3)30-23-15-17-14-22(23)21-9-7-8-20(17)21;1-4-17(2,3)16(19)20-18(12-8-9-13-18)14-15-10-6-5-7-11-15;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-9(2,3)8(18)22-5-6(17)23-7(10(12,13)14)11(15,16)24(19,20)21;1-8-7-10-5-3-4-6-11(10)9(8)2;1-4-8(2,3)7(15)19-6-5-9(11,12)10(13,14)20(16,17)18/h10-13,16-17,20-24H,6-9,14-15H2,1-5H3;5-7,10-11H,4,8-9,12-14H2,1-3H3;1-13H;1-15H;11,18-19H,4-10H2,1-3H3;5-9,17H,4H2,1-3H3;5-8,13H,4H2,1-3H3;7H,4-5H2,1-3H3,(H,19,20,21);3-6,8-9H,7H2,1-2H3;4-6H2,1-3H3,(H,16,17,18)/q;;2*+1;;;;;;/p-2.
What are the key properties of (1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;triphenylsulfanium?
(1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;triphenylsulfanium has a molecular weight of 2821.45 g/mol, XLogP of 35.98, 40 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylcyclopentyl) 2,2-dimethylbutanoate;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;1,2-dimethyl-2,3-dihydro-1H-indene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]phenyl] 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium;triphenylsulfanium is sourced from PubChem (CID 159531362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).