3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;(4-dibenzothiophen-5-ium-5-ylphenyl) 2-iodopropanoate;[4-[2,2-difluoro-3-(2-iodopropanoyloxy)-4-methylpentanoyl]oxyphenyl]-diphenylsulfanium;2-(1,1-difluoropropoxy)-3,3,3-trifluoropropanoate;2-hydroxy-2-methylpropanoate;[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxy]phenyl]-diphenylsulfanium;[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium

C133H139F9I4O26S5 — CID 158074068

IUPAC3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;(4-dibenzothiophen-5-ium-5-ylphenyl) 2-iodopropanoate;[4-[2,2-difluoro-3-(2-iodopropanoyloxy)-4-methylpentanoyl]oxyphenyl]-diphenylsulfanium;2-(1,1-difluoropropoxy)-3,3,3-trifluoropropanoate;2-hydroxy-2-methylpropanoate;[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxy]phenyl]-diphenylsulfanium;[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
SMILESCC(C)(I)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(O)C(=O)[O-].CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CC(I)C(=O)OC(C(C)C)C(F)(F)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(I)C(=O)Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.CC(I)C(=O)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1.CCC(F)(F)OC(C(=O)[O-])C(F)(F)F.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H26F2IO4S.C24H24IO3S.C21H16IO2S.C21H18IO2S.C17H24F2O4.C13H20O5S.C6H7F5O3.C4H8O3/c1-18(2)24(34-25(31)19(3)30)27(28,29)26(32)33-20-14-16-23(17-15-20)35(21-10-6-4-7-11-21)22-12-8-5-9-13-22;1-24(2,25)23(26)28-18-17-27-19-13-15-22(16-14-19)29(20-9-5-3-6-10-20)21-11-7-4-8-12-21;1-14(22)21(23)24-15-10-12-16(13-11-15)25-19-8-4-2-6-17(19)18-7-3-5-9-20(18)25;1-16(22)21(23)24-17-9-8-14-20(15-17)25(18-10-4-2-5-11-18)19-12-6-3-7-13-19;1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-2-5(7,8)14-3(4(12)13)6(9,10)11;1-4(2,7)3(5)6/h4-19,24H,1-3H3;3-16H,17-18H2,1-2H3;2-14H,1H3;2-16H,1H3;9-13H,3-8H2,1-2H3,(H,20,21);9-11H,1-8H2,(H,15,16,17);3H,2H2,1H3,(H,12,13);7H,1-2H3,(H,5,6)/q4*+1;;;;/p-4
InChIKeyFMDTYDAIVHLIEV-UHFFFAOYSA-J
MW2992.48 g/mol
LogP27.24
Rot. Bonds39

About 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;(4-dibenzothiophen-5-ium-5-ylphenyl) 2-iodopropanoate;[4-[2,2-difluoro-3-(2-iodopropanoyloxy)-4-methylpentanoyl]oxyphenyl]-diphenylsulfanium;2-(1,1-difluoropropoxy)-3,3,3-trifluoropropanoate;2-hydroxy-2-methylpropanoate;[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxy]phenyl]-diphenylsulfanium;[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium

3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;(4-dibenzothiophen-5-ium-5-ylphenyl) 2-iodopropanoate;[4-[2,2-difluoro-3-(2-iodopropanoyloxy)-4-methylpentanoyl]oxyphenyl]-diphenylsulfanium;2-(1,1-difluoropropoxy)-3,3,3-trifluoropropanoate;2-hydroxy-2-methylpropanoate;[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxy]phenyl]-diphenylsulfanium;[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium (PubChem CID 158074068) has the molecular formula C133H139F9I4O26S5 and a molecular weight of 2992.48 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;(4-dibenzothiophen-5-ium-5-ylphenyl) 2-iodopropanoate;[4-[2,2-difluoro-3-(2-iodopropanoyloxy)-4-methylpentanoyl]oxyphenyl]-diphenylsulfanium;2-(1,1-difluoropropoxy)-3,3,3-trifluoropropanoate;2-hydroxy-2-methylpropanoate;[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxy]phenyl]-diphenylsulfanium;[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;(4-dibenzothiophen-5-ium-5-ylphenyl) 2-iodopropanoate;[4-[2,2-difluoro-3-(2-iodopropanoyloxy)-4-methylpentanoyl]oxyphenyl]-diphenylsulfanium;2-(1,1-difluoropropoxy)-3,3,3-trifluoropropanoate;2-hydroxy-2-methylpropanoate;[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxy]phenyl]-diphenylsulfanium;[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
PubChem CID158074068
Molecular FormulaC133H139F9I4O26S5
Molecular Weight2992.48 g/mol
Exact Mass2990.42
IUPAC Name3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;(4-dibenzothiophen-5-ium-5-ylphenyl) 2-iodopropanoate;[4-[2,2-difluoro-3-(2-iodopropanoyloxy)-4-methylpentanoyl]oxyphenyl]-diphenylsulfanium;2-(1,1-difluoropropoxy)-3,3,3-trifluoropropanoate;2-hydroxy-2-methylpropanoate;[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxy]phenyl]-diphenylsulfanium;[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
SMILESCC(C)(I)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(O)C(=O)[O-].CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CC(I)C(=O)OC(C(C)C)C(F)(F)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(I)C(=O)Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.CC(I)C(=O)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1.CCC(F)(F)OC(C(=O)[O-])C(F)(F)F.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H26F2IO4S.C24H24IO3S.C21H16IO2S.C21H18IO2S.C17H24F2O4.C13H20O5S.C6H7F5O3.C4H8O3/c1-18(2)24(34-25(31)19(3)30)27(28,29)26(32)33-20-14-16-23(17-15-20)35(21-10-6-4-7-11-21)22-12-8-5-9-13-22;1-24(2,25)23(26)28-18-17-27-19-13-15-22(16-14-19)29(20-9-5-3-6-10-20)21-11-7-4-8-12-21;1-14(22)21(23)24-15-10-12-16(13-11-15)25-19-8-4-2-6-17(19)18-7-3-5-9-20(18)25;1-16(22)21(23)24-17-9-8-14-20(15-17)25(18-10-4-2-5-11-18)19-12-6-3-7-13-19;1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-2-5(7,8)14-3(4(12)13)6(9,10)11;1-4(2,7)3(5)6/h4-19,24H,1-3H3;3-16H,17-18H2,1-2H3;2-14H,1H3;2-16H,1H3;9-13H,3-8H2,1-2H3,(H,20,21);9-11H,1-8H2,(H,15,16,17);3H,2H2,1H3,(H,12,13);7H,1-2H3,(H,5,6)/q4*+1;;;;/p-4
InChIKeyFMDTYDAIVHLIEV-UHFFFAOYSA-J
XLogP27.24
TPSA400.38 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds39
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002992.48
LogP ≤ 527.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;(4-dibenzothiophen-5-ium-5-ylphenyl) 2-iodopropanoate;[4-[2,2-difluoro-3-(2-iodopropanoyloxy)-4-methylpentanoyl]oxyphenyl]-diphenylsulfanium;2-(1,1-difluoropropoxy)-3,3,3-trifluoropropanoate;2-hydroxy-2-methylpropanoate;[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxy]phenyl]-diphenylsulfanium;[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium with MolForge

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Related Compounds

2-Butan-2-yl-4,6-diiodophenol;4-butan-2-ylphenol;tris(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate);(4-hydroxy-3-iodophenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis((4-iodo-5-methyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis((1-methylcyclohexyl) 2,2-dimethylbutanoate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;tris(5-phenyldibenzothiophen-5-ium)
CID 157953904
3-(Adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxypropan-2-yl]phenyl]sulfanium;2-hydroxy-2-methylpropanoate
CID 158490093
(1-Tert-butylcyclopentyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(4-iodo-5-methyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 159161241
2-(Adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)
CID 159205599
Bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium
CID 159343019
1,1,3,3,3-Pentafluoro-2-[4-[[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[[4-[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethoxy]phenyl]-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]acetyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[3-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate
CID 159656788
Sodium;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid;bis(cyclohexa-2,4-dien-1-yl-phenyl-[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl]sulfanium);4-methylbenzenesulfonate
CID 160409757
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;diphenyliodanium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate;triphenylsulfanium
CID 160484082
Bis[4-(2-iodoacetyl)oxyphenyl]-phenylsulfanium;bis(2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate);bis(2-hydroxy-2-methylpropanoate);bis([4-(4-iodobutanoyloxy)phenyl]-diphenylsulfanium);[3-(3-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 160958964
Bis(2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate);bis(4-methylphenyl)-[4-(2-methylprop-2-enoyloxy)phenyl]sulfanium;bis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);(2-ethylcyclohexyl) 2-methylprop-2-enoate;(4-fluorophenyl)-diphenylsulfanium;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium
CID 161066064
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium
CID 161121488
2-Butan-2-yl-4,6-diiodophenol;4-butan-2-ylphenol;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate);(4-hydroxy-3-iodophenyl) 2,2-dimethylbutanoate;(4-iodo-5-methyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;bis(5-phenyldibenzothiophen-5-ium)
CID 161143094

Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;(4-dibenzothiophen-5-ium-5-ylphenyl) 2-iodopropanoate;[4-[2,2-difluoro-3-(2-iodopropanoyloxy)-4-methylpentanoyl]oxyphenyl]-diphenylsulfanium;2-(1,1-difluoropropoxy)-3,3,3-trifluoropropanoate;2-hydroxy-2-methylpropanoate;[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxy]phenyl]-diphenylsulfanium;[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium?
The IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;(4-dibenzothiophen-5-ium-5-ylphenyl) 2-iodopropanoate;[4-[2,2-difluoro-3-(2-iodopropanoyloxy)-4-methylpentanoyl]oxyphenyl]-diphenylsulfanium;2-(1,1-difluoropropoxy)-3,3,3-trifluoropropanoate;2-hydroxy-2-methylpropanoate;[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxy]phenyl]-diphenylsulfanium;[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium (CID 158074068) is 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;(4-dibenzothiophen-5-ium-5-ylphenyl) 2-iodopropanoate;[4-[2,2-difluoro-3-(2-iodopropanoyloxy)-4-methylpentanoyl]oxyphenyl]-diphenylsulfanium;2-(1,1-difluoropropoxy)-3,3,3-trifluoropropanoate;2-hydroxy-2-methylpropanoate;[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxy]phenyl]-diphenylsulfanium;[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium.
What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;(4-dibenzothiophen-5-ium-5-ylphenyl) 2-iodopropanoate;[4-[2,2-difluoro-3-(2-iodopropanoyloxy)-4-methylpentanoyl]oxyphenyl]-diphenylsulfanium;2-(1,1-difluoropropoxy)-3,3,3-trifluoropropanoate;2-hydroxy-2-methylpropanoate;[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxy]phenyl]-diphenylsulfanium;[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium?
The canonical SMILES for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;(4-dibenzothiophen-5-ium-5-ylphenyl) 2-iodopropanoate;[4-[2,2-difluoro-3-(2-iodopropanoyloxy)-4-methylpentanoyl]oxyphenyl]-diphenylsulfanium;2-(1,1-difluoropropoxy)-3,3,3-trifluoropropanoate;2-hydroxy-2-methylpropanoate;[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxy]phenyl]-diphenylsulfanium;[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium is CC(C)(I)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(O)C(=O)[O-].CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CC(I)C(=O)OC(C(C)C)C(F)(F)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(I)C(=O)Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.CC(I)C(=O)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1.CCC(F)(F)OC(C(=O)[O-])C(F)(F)F.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;(4-dibenzothiophen-5-ium-5-ylphenyl) 2-iodopropanoate;[4-[2,2-difluoro-3-(2-iodopropanoyloxy)-4-methylpentanoyl]oxyphenyl]-diphenylsulfanium;2-(1,1-difluoropropoxy)-3,3,3-trifluoropropanoate;2-hydroxy-2-methylpropanoate;[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxy]phenyl]-diphenylsulfanium;[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium?
The InChIKey is FMDTYDAIVHLIEV-UHFFFAOYSA-J. The full InChI is InChI=1S/C27H26F2IO4S.C24H24IO3S.C21H16IO2S.C21H18IO2S.C17H24F2O4.C13H20O5S.C6H7F5O3.C4H8O3/c1-18(2)24(34-25(31)19(3)30)27(28,29)26(32)33-20-14-16-23(17-15-20)35(21-10-6-4-7-11-21)22-12-8-5-9-13-22;1-24(2,25)23(26)28-18-17-27-19-13-15-22(16-14-19)29(20-9-5-3-6-10-20)21-11-7-4-8-12-21;1-14(22)21(23)24-15-10-12-16(13-11-15)25-19-8-4-2-6-17(19)18-7-3-5-9-20(18)25;1-16(22)21(23)24-17-9-8-14-20(15-17)25(18-10-4-2-5-11-18)19-12-6-3-7-13-19;1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-2-5(7,8)14-3(4(12)13)6(9,10)11;1-4(2,7)3(5)6/h4-19,24H,1-3H3;3-16H,17-18H2,1-2H3;2-14H,1H3;2-16H,1H3;9-13H,3-8H2,1-2H3,(H,20,21);9-11H,1-8H2,(H,15,16,17);3H,2H2,1H3,(H,12,13);7H,1-2H3,(H,5,6)/q4*+1;;;;/p-4.
What are the key properties of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;(4-dibenzothiophen-5-ium-5-ylphenyl) 2-iodopropanoate;[4-[2,2-difluoro-3-(2-iodopropanoyloxy)-4-methylpentanoyl]oxyphenyl]-diphenylsulfanium;2-(1,1-difluoropropoxy)-3,3,3-trifluoropropanoate;2-hydroxy-2-methylpropanoate;[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxy]phenyl]-diphenylsulfanium;[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium?
3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;(4-dibenzothiophen-5-ium-5-ylphenyl) 2-iodopropanoate;[4-[2,2-difluoro-3-(2-iodopropanoyloxy)-4-methylpentanoyl]oxyphenyl]-diphenylsulfanium;2-(1,1-difluoropropoxy)-3,3,3-trifluoropropanoate;2-hydroxy-2-methylpropanoate;[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxy]phenyl]-diphenylsulfanium;[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium has a molecular weight of 2992.48 g/mol, XLogP of 27.24, 39 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;(4-dibenzothiophen-5-ium-5-ylphenyl) 2-iodopropanoate;[4-[2,2-difluoro-3-(2-iodopropanoyloxy)-4-methylpentanoyl]oxyphenyl]-diphenylsulfanium;2-(1,1-difluoropropoxy)-3,3,3-trifluoropropanoate;2-hydroxy-2-methylpropanoate;[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxy]phenyl]-diphenylsulfanium;[3-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 158074068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).