2-[3-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-2,2,3,4,5,5-hexamethyl-6-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-6-(2-phenylpropan-2-yloxy)hexanoyl]oxy-1,1-difluoroethanesulfonic acid;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-phenyldibenzothiophen-5-ium;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate

C104H120F12O21S3+2 — CID 158251568

IUPAC2-[3-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-2,2,3,4,5,5-hexamethyl-6-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-6-(2-phenylpropan-2-yloxy)hexanoyl]oxy-1,1-difluoroethanesulfonic acid;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-phenyldibenzothiophen-5-ium;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate
SMILESCC(C)(OC(=O)C(C)(C)C(C)(C(=O)OC1CCOC1=O)C(C)(C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)C(C)(C)C(=O)OCC(F)(F)S(=O)(=O)O)c1ccccc1.CC(F)(F)C(F)(F)CCOC(=O)C12CC3CC(CC(O)(C3)C1)C2.CCC1(OC(=O)COc2c(C)cc(-[s+]3c4ccccc4c4ccccc43)cc2C)CCCC1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C41H54F8O15S.C29H31O3S.C18H13S.C16H22F4O3/c1-32(2,28(51)61-21-39(42,43)65(57,58)59)35(7,30(53)62-25-19-23(37(9,55)40(44,45)46)18-24(20-25)38(10,56)41(47,48)49)36(8,31(54)63-26-16-17-60-27(26)50)33(3,4)29(52)64-34(5,6)22-14-12-11-13-15-22;1-4-29(15-9-10-16-29)32-27(30)19-31-28-20(2)17-22(18-21(28)3)33-25-13-7-5-11-23(25)24-12-6-8-14-26(24)33;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-13(17,18)16(19,20)2-3-23-12(21)14-5-10-4-11(6-14)8-15(22,7-10)9-14/h11-15,23-26,55-56H,16-21H2,1-10H3,(H,57,58,59);5-8,11-14,17-18H,4,9-10,15-16,19H2,1-3H3;1-13H;10-11,22H,2-9H2,1H3/q;2*+1;
InChIKeyGGTVNPWVVRNGTP-UHFFFAOYSA-N
MW2030.26 g/mol
LogP23.63
Rot. Bonds28

About 2-[3-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-2,2,3,4,5,5-hexamethyl-6-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-6-(2-phenylpropan-2-yloxy)hexanoyl]oxy-1,1-difluoroethanesulfonic acid;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-phenyldibenzothiophen-5-ium;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate

2-[3-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-2,2,3,4,5,5-hexamethyl-6-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-6-(2-phenylpropan-2-yloxy)hexanoyl]oxy-1,1-difluoroethanesulfonic acid;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-phenyldibenzothiophen-5-ium;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate (PubChem CID 158251568) has the molecular formula C104H120F12O21S3+2 and a molecular weight of 2030.26 g/mol. Its IUPAC name is 2-[3-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-2,2,3,4,5,5-hexamethyl-6-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-6-(2-phenylpropan-2-yloxy)hexanoyl]oxy-1,1-difluoroethanesulfonic acid;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-phenyldibenzothiophen-5-ium;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name2-[3-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-2,2,3,4,5,5-hexamethyl-6-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-6-(2-phenylpropan-2-yloxy)hexanoyl]oxy-1,1-difluoroethanesulfonic acid;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-phenyldibenzothiophen-5-ium;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate
PubChem CID158251568
Molecular FormulaC104H120F12O21S3+2
Molecular Weight2030.26 g/mol
Exact Mass2028.73
IUPAC Name2-[3-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-2,2,3,4,5,5-hexamethyl-6-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-6-(2-phenylpropan-2-yloxy)hexanoyl]oxy-1,1-difluoroethanesulfonic acid;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-phenyldibenzothiophen-5-ium;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate
SMILESCC(C)(OC(=O)C(C)(C)C(C)(C(=O)OC1CCOC1=O)C(C)(C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)C(C)(C)C(=O)OCC(F)(F)S(=O)(=O)O)c1ccccc1.CC(F)(F)C(F)(F)CCOC(=O)C12CC3CC(CC(O)(C3)C1)C2.CCC1(OC(=O)COc2c(C)cc(-[s+]3c4ccccc4c4ccccc43)cc2C)CCCC1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C41H54F8O15S.C29H31O3S.C18H13S.C16H22F4O3/c1-32(2,28(51)61-21-39(42,43)65(57,58)59)35(7,30(53)62-25-19-23(37(9,55)40(44,45)46)18-24(20-25)38(10,56)41(47,48)49)36(8,31(54)63-26-16-17-60-27(26)50)33(3,4)29(52)64-34(5,6)22-14-12-11-13-15-22;1-4-29(15-9-10-16-29)32-27(30)19-31-28-20(2)17-22(18-21(28)3)33-25-13-7-5-11-23(25)24-12-6-8-14-26(24)33;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-13(17,18)16(19,20)2-3-23-12(21)14-5-10-4-11(6-14)8-15(22,7-10)9-14/h11-15,23-26,55-56H,16-21H2,1-10H3,(H,57,58,59);5-8,11-14,17-18H,4,9-10,15-16,19H2,1-3H3;1-13H;10-11,22H,2-9H2,1H3/q;2*+1;
InChIKeyGGTVNPWVVRNGTP-UHFFFAOYSA-N
XLogP23.63
TPSA308.39 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002030.26
LogP ≤ 523.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[3-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-2,2,3,4,5,5-hexamethyl-6-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-6-(2-phenylpropan-2-yloxy)hexanoyl]oxy-1,1-difluoroethanesulfonic acid;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-phenyldibenzothiophen-5-ium;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-2,2,3,4,5,5-hexamethyl-6-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-6-(2-phenylpropan-2-yloxy)hexanoyl]oxy-1,1-difluoroethanesulfonic acid;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-phenyldibenzothiophen-5-ium;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of 2-[3-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-2,2,3,4,5,5-hexamethyl-6-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-6-(2-phenylpropan-2-yloxy)hexanoyl]oxy-1,1-difluoroethanesulfonic acid;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-phenyldibenzothiophen-5-ium;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate (CID 158251568) is 2-[3-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-2,2,3,4,5,5-hexamethyl-6-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-6-(2-phenylpropan-2-yloxy)hexanoyl]oxy-1,1-difluoroethanesulfonic acid;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-phenyldibenzothiophen-5-ium;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for 2-[3-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-2,2,3,4,5,5-hexamethyl-6-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-6-(2-phenylpropan-2-yloxy)hexanoyl]oxy-1,1-difluoroethanesulfonic acid;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-phenyldibenzothiophen-5-ium;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for 2-[3-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-2,2,3,4,5,5-hexamethyl-6-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-6-(2-phenylpropan-2-yloxy)hexanoyl]oxy-1,1-difluoroethanesulfonic acid;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-phenyldibenzothiophen-5-ium;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate is CC(C)(OC(=O)C(C)(C)C(C)(C(=O)OC1CCOC1=O)C(C)(C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1)C(C)(C)C(=O)OCC(F)(F)S(=O)(=O)O)c1ccccc1.CC(F)(F)C(F)(F)CCOC(=O)C12CC3CC(CC(O)(C3)C1)C2.CCC1(OC(=O)COc2c(C)cc(-[s+]3c4ccccc4c4ccccc43)cc2C)CCCC1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 2-[3-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-2,2,3,4,5,5-hexamethyl-6-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-6-(2-phenylpropan-2-yloxy)hexanoyl]oxy-1,1-difluoroethanesulfonic acid;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-phenyldibenzothiophen-5-ium;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate?
The InChIKey is GGTVNPWVVRNGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54F8O15S.C29H31O3S.C18H13S.C16H22F4O3/c1-32(2,28(51)61-21-39(42,43)65(57,58)59)35(7,30(53)62-25-19-23(37(9,55)40(44,45)46)18-24(20-25)38(10,56)41(47,48)49)36(8,31(54)63-26-16-17-60-27(26)50)33(3,4)29(52)64-34(5,6)22-14-12-11-13-15-22;1-4-29(15-9-10-16-29)32-27(30)19-31-28-20(2)17-22(18-21(28)3)33-25-13-7-5-11-23(25)24-12-6-8-14-26(24)33;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-13(17,18)16(19,20)2-3-23-12(21)14-5-10-4-11(6-14)8-15(22,7-10)9-14/h11-15,23-26,55-56H,16-21H2,1-10H3,(H,57,58,59);5-8,11-14,17-18H,4,9-10,15-16,19H2,1-3H3;1-13H;10-11,22H,2-9H2,1H3/q;2*+1;.
What are the key properties of 2-[3-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-2,2,3,4,5,5-hexamethyl-6-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-6-(2-phenylpropan-2-yloxy)hexanoyl]oxy-1,1-difluoroethanesulfonic acid;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-phenyldibenzothiophen-5-ium;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate?
2-[3-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-2,2,3,4,5,5-hexamethyl-6-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-6-(2-phenylpropan-2-yloxy)hexanoyl]oxy-1,1-difluoroethanesulfonic acid;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-phenyldibenzothiophen-5-ium;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate has a molecular weight of 2030.26 g/mol, XLogP of 23.63, 28 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]oxycarbonyl-2,2,3,4,5,5-hexamethyl-6-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-6-(2-phenylpropan-2-yloxy)hexanoyl]oxy-1,1-difluoroethanesulfonic acid;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;5-phenyldibenzothiophen-5-ium;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 158251568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).