adamantane;[4-[2-(2,2-difluoropropoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;ethane;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;ethyl 2,2-dimethylbutanoate;methanesulfonate

C82H123F6O24S3-3 — CID 158142063

IUPACadamantane;[4-[2-(2,2-difluoropropoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;ethane;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;ethyl 2,2-dimethylbutanoate;methanesulfonate
SMILESC1C2CC3CC1CC(C2)C3.C1C2CC3CC1CC(C2)C3.CC.CCC(C)(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)(C)C(=O)Oc1ccc(OCC(=O)OCC(C)(F)F)cc1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCOC(=O)C(C)(C)CC.CCOC(=O)COC(=O)C(C)(C)CC.CS(=O)(=O)[O-]
InChIInChI=1S/C17H22F2O5.C12H12F4O5S.C12H16O5S.C10H18O4.2C10H16.C8H16O2.C2H6.CH4O3S/c1-5-16(2,3)15(21)24-13-8-6-12(7-9-13)22-10-14(20)23-11-17(4,18)19;1-4-12(2,3)11(17)21-9-5(13)7(15)10(22(18,19)20)8(16)6(9)14;1-4-12(2,3)11(13)17-9-5-7-10(8-6-9)18(14,15)16;1-5-10(3,4)9(12)14-7-8(11)13-6-2;2*1-7-2-9-4-8(1)5-10(3-7)6-9;1-5-8(3,4)7(9)10-6-2;1-2;1-5(2,3)4/h6-9H,5,10-11H2,1-4H3;4H2,1-3H3,(H,18,19,20);5-8H,4H2,1-3H3,(H,14,15,16);5-7H2,1-4H3;2*7-10H,1-6H2;5-6H2,1-4H3;1-2H3;1H3,(H,2,3,4)/p-3
InChIKeyKHDXIEVGSPLKCE-UHFFFAOYSA-K
MW1703.05 g/mol
LogP17.39
Rot. Bonds24

About adamantane;[4-[2-(2,2-difluoropropoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;ethane;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;ethyl 2,2-dimethylbutanoate;methanesulfonate

adamantane;[4-[2-(2,2-difluoropropoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;ethane;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;ethyl 2,2-dimethylbutanoate;methanesulfonate (PubChem CID 158142063) has the molecular formula C82H123F6O24S3-3 and a molecular weight of 1703.05 g/mol. Its IUPAC name is adamantane;[4-[2-(2,2-difluoropropoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;ethane;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;ethyl 2,2-dimethylbutanoate;methanesulfonate.

Molecular Properties

Compound Nameadamantane;[4-[2-(2,2-difluoropropoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;ethane;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;ethyl 2,2-dimethylbutanoate;methanesulfonate
PubChem CID158142063
Molecular FormulaC82H123F6O24S3-3
Molecular Weight1703.05 g/mol
Exact Mass1701.75
IUPAC Nameadamantane;[4-[2-(2,2-difluoropropoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;ethane;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;ethyl 2,2-dimethylbutanoate;methanesulfonate
SMILESC1C2CC3CC1CC(C2)C3.C1C2CC3CC1CC(C2)C3.CC.CCC(C)(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)(C)C(=O)Oc1ccc(OCC(=O)OCC(C)(F)F)cc1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCOC(=O)C(C)(C)CC.CCOC(=O)COC(=O)C(C)(C)CC.CS(=O)(=O)[O-]
InChIInChI=1S/C17H22F2O5.C12H12F4O5S.C12H16O5S.C10H18O4.2C10H16.C8H16O2.C2H6.CH4O3S/c1-5-16(2,3)15(21)24-13-8-6-12(7-9-13)22-10-14(20)23-11-17(4,18)19;1-4-12(2,3)11(17)21-9-5(13)7(15)10(22(18,19)20)8(16)6(9)14;1-4-12(2,3)11(13)17-9-5-7-10(8-6-9)18(14,15)16;1-5-10(3,4)9(12)14-7-8(11)13-6-2;2*1-7-2-9-4-8(1)5-10(3-7)6-9;1-5-8(3,4)7(9)10-6-2;1-2;1-5(2,3)4/h6-9H,5,10-11H2,1-4H3;4H2,1-3H3,(H,18,19,20);5-8H,4H2,1-3H3,(H,14,15,16);5-7H2,1-4H3;2*7-10H,1-6H2;5-6H2,1-4H3;1-2H3;1H3,(H,2,3,4)/p-3
InChIKeyKHDXIEVGSPLKCE-UHFFFAOYSA-K
XLogP17.39
TPSA364.93 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001703.05
LogP ≤ 517.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze adamantane;[4-[2-(2,2-difluoropropoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;ethane;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;ethyl 2,2-dimethylbutanoate;methanesulfonate with MolForge

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Related Compounds

[4-[2-(2,2-difluoroethoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate
CID 129223020
(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate
CID 118346151
[4-[2-[difluoro(oxido)-λ4-sulfanyl]-1,1,2,2-tetrafluoroethyl]sulfonyloxyphenyl] 2,2-dimethylbutanoate
CID 140866340
[2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate
CID 59289706
4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate
CID 170531150
2,2-difluoropropyl 2-[6-[(2,2-dimethylbutanoylamino)methyl]naphthalen-2-yl]oxyacetate
CID 71233047
ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate
CID 86604944
ethyl 2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetate
CID 86038981
1,1-difluoro-2-[2-(4-iodophenoxy)acetyl]oxyethanesulfonate
CID 176759067
5-(2,2-dimethylbutanoyloxy)-2-iodobenzoic acid;2,2,4,4,5,5-hexafluoropentyl 2,2-dimethylbutanoate;(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylbutanoate
CID 162109372
[4-[2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyacetyl]oxyphenyl]-diphenylsulfanium;[4-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]phenyl]-diphenylsulfanium
CID 158725266
1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate
CID 165156294

Frequently Asked Questions

What is the IUPAC name of adamantane;[4-[2-(2,2-difluoropropoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;ethane;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;ethyl 2,2-dimethylbutanoate;methanesulfonate?
The IUPAC name of adamantane;[4-[2-(2,2-difluoropropoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;ethane;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;ethyl 2,2-dimethylbutanoate;methanesulfonate (CID 158142063) is adamantane;[4-[2-(2,2-difluoropropoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;ethane;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;ethyl 2,2-dimethylbutanoate;methanesulfonate.
What is the SMILES notation for adamantane;[4-[2-(2,2-difluoropropoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;ethane;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;ethyl 2,2-dimethylbutanoate;methanesulfonate?
The canonical SMILES for adamantane;[4-[2-(2,2-difluoropropoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;ethane;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;ethyl 2,2-dimethylbutanoate;methanesulfonate is C1C2CC3CC1CC(C2)C3.C1C2CC3CC1CC(C2)C3.CC.CCC(C)(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.CCC(C)(C)C(=O)Oc1ccc(OCC(=O)OCC(C)(F)F)cc1.CCC(C)(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.CCOC(=O)C(C)(C)CC.CCOC(=O)COC(=O)C(C)(C)CC.CS(=O)(=O)[O-].
What is the InChIKey of adamantane;[4-[2-(2,2-difluoropropoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;ethane;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;ethyl 2,2-dimethylbutanoate;methanesulfonate?
The InChIKey is KHDXIEVGSPLKCE-UHFFFAOYSA-K. The full InChI is InChI=1S/C17H22F2O5.C12H12F4O5S.C12H16O5S.C10H18O4.2C10H16.C8H16O2.C2H6.CH4O3S/c1-5-16(2,3)15(21)24-13-8-6-12(7-9-13)22-10-14(20)23-11-17(4,18)19;1-4-12(2,3)11(17)21-9-5(13)7(15)10(22(18,19)20)8(16)6(9)14;1-4-12(2,3)11(13)17-9-5-7-10(8-6-9)18(14,15)16;1-5-10(3,4)9(12)14-7-8(11)13-6-2;2*1-7-2-9-4-8(1)5-10(3-7)6-9;1-5-8(3,4)7(9)10-6-2;1-2;1-5(2,3)4/h6-9H,5,10-11H2,1-4H3;4H2,1-3H3,(H,18,19,20);5-8H,4H2,1-3H3,(H,14,15,16);5-7H2,1-4H3;2*7-10H,1-6H2;5-6H2,1-4H3;1-2H3;1H3,(H,2,3,4)/p-3.
What are the key properties of adamantane;[4-[2-(2,2-difluoropropoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;ethane;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;ethyl 2,2-dimethylbutanoate;methanesulfonate?
adamantane;[4-[2-(2,2-difluoropropoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;ethane;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;ethyl 2,2-dimethylbutanoate;methanesulfonate has a molecular weight of 1703.05 g/mol, XLogP of 17.39, 24 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane;[4-[2-(2,2-difluoropropoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate;4-(2,2-dimethylbutanoyloxy)benzenesulfonate;4-(2,2-dimethylbutanoyloxy)-2,3,5,6-tetrafluorobenzenesulfonate;ethane;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;ethyl 2,2-dimethylbutanoate;methanesulfonate is sourced from PubChem (CID 158142063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).