2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)ethanesulfonate;1-adamantylmethanesulfonate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(bicyclo[2.2.1]heptane);bis(cyclohexane);2-(cyclohexanecarbonyloxy)ethanesulfonate;cyclohexanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;ethanesulfonate;methanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate;tris(propane-1-sulfonate);bis(tetracyclo[6.2.1.13,6.02,7]dodecane);tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate

C176H288O69S18-18 — CID 159154327

IUPAC2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)ethanesulfonate;1-adamantylmethanesulfonate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(bicyclo[2.2.1]heptane);bis(cyclohexane);2-(cyclohexanecarbonyloxy)ethanesulfonate;cyclohexanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;ethanesulfonate;methanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate;tris(propane-1-sulfonate);bis(tetracyclo[6.2.1.13,6.02,7]dodecane);tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate
SMILESC1CC2CC1C1C3CCC(C3)C21.C1CC2CC1C1C3CCC(C3)C21.C1CC2CCC1C2.C1CC2CCC1C2.C1CCCCC1.C1CCCCC1.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CC12CCC(C(=O)OCCS(=O)(=O)[O-])(OC1=O)C2(C)C.CCCS(=O)(=O)[O-].CCCS(=O)(=O)[O-].CCCS(=O)(=O)[O-].CCS(=O)(=O)[O-].CCS(=O)(=O)[O-].CCS(=O)(=O)[O-].CCS(=O)(=O)[O-].CS(=O)(=O)[O-].O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)CC1C3.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C1CCCCC1.O=C1OC2C3CC(CC13)C2C(=O)OCCS(=O)(=O)[O-].O=S(=O)([O-])C1CC2CC1C1C3CCC(C3)C21.O=S(=O)([O-])C1CCCCC1.O=S(=O)([O-])CC12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20O5S.C12H18O7S.C12H18O5S.C12H18O3S.C12H20O3S.2C12H18.C11H14O7S.C11H18O3S.C10H16O4S.C9H16O5S.2C7H12.C6H12O3S.2C6H12.3C3H8O3S.4C2H6O3S.CH4O3S/c14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-10(2)11(3)4-5-12(10,19-8(11)13)9(14)18-6-7-20(15,16)17;13-11(6-18(14,15)16)17-12-9-2-7-1-8(4-9)5-10(12)3-7;13-16(14,15)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;13-16(14,15)2-1-12-6-9-3-10(7-12)5-11(4-9)8-12;2*1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11;12-10-7-4-5-3-6(7)9(18-10)8(5)11(13)17-1-2-19(14,15)16;12-15(13,14)7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;10-9(8-4-2-1-3-5-8)14-6-7-15(11,12)13;2*1-2-7-4-3-6(1)5-7;7-10(8,9)6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;3*1-2-3-7(4,5)6;4*1-2-6(3,4)5;1-5(2,3)4/h9-11H,1-8H2,(H,15,16,17);4-7H2,1-3H3,(H,15,16,17);7-10,12H,1-6H2,(H,14,15,16);6-12H,1-5H2,(H,13,14,15);9-11H,1-8H2,(H,13,14,15);2*7-12H,1-6H2;5-9H,1-4H2,(H,14,15,16);8-10H,1-7H2,(H,12,13,14);7H,3-6H2,1-2H3,(H,12,13,14);8H,1-7H2,(H,11,12,13);2*6-7H,1-5H2;6H,1-5H2,(H,7,8,9);2*1-6H2;3*2-3H2,1H3,(H,4,5,6);4*2H2,1H3,(H,3,4,5);1H3,(H,2,3,4)/p-18
InChIKeyYNHDYFPYZRDUCJ-UHFFFAOYSA-A
MW4085.38 g/mol
LogP22.02
Rot. Bonds38

About 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)ethanesulfonate;1-adamantylmethanesulfonate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(bicyclo[2.2.1]heptane);bis(cyclohexane);2-(cyclohexanecarbonyloxy)ethanesulfonate;cyclohexanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;ethanesulfonate;methanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate;tris(propane-1-sulfonate);bis(tetracyclo[6.2.1.13,6.02,7]dodecane);tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate

2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)ethanesulfonate;1-adamantylmethanesulfonate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(bicyclo[2.2.1]heptane);bis(cyclohexane);2-(cyclohexanecarbonyloxy)ethanesulfonate;cyclohexanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;ethanesulfonate;methanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate;tris(propane-1-sulfonate);bis(tetracyclo[6.2.1.13,6.02,7]dodecane);tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate (PubChem CID 159154327) has the molecular formula C176H288O69S18-18 and a molecular weight of 4085.38 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)ethanesulfonate;1-adamantylmethanesulfonate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(bicyclo[2.2.1]heptane);bis(cyclohexane);2-(cyclohexanecarbonyloxy)ethanesulfonate;cyclohexanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;ethanesulfonate;methanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate;tris(propane-1-sulfonate);bis(tetracyclo[6.2.1.13,6.02,7]dodecane);tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)ethanesulfonate;1-adamantylmethanesulfonate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(bicyclo[2.2.1]heptane);bis(cyclohexane);2-(cyclohexanecarbonyloxy)ethanesulfonate;cyclohexanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;ethanesulfonate;methanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate;tris(propane-1-sulfonate);bis(tetracyclo[6.2.1.13,6.02,7]dodecane);tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate
PubChem CID159154327
Molecular FormulaC176H288O69S18-18
Molecular Weight4085.38 g/mol
Exact Mass4081.41
IUPAC Name2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)ethanesulfonate;1-adamantylmethanesulfonate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(bicyclo[2.2.1]heptane);bis(cyclohexane);2-(cyclohexanecarbonyloxy)ethanesulfonate;cyclohexanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;ethanesulfonate;methanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate;tris(propane-1-sulfonate);bis(tetracyclo[6.2.1.13,6.02,7]dodecane);tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate
SMILESC1CC2CC1C1C3CCC(C3)C21.C1CC2CC1C1C3CCC(C3)C21.C1CC2CCC1C2.C1CC2CCC1C2.C1CCCCC1.C1CCCCC1.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CC12CCC(C(=O)OCCS(=O)(=O)[O-])(OC1=O)C2(C)C.CCCS(=O)(=O)[O-].CCCS(=O)(=O)[O-].CCCS(=O)(=O)[O-].CCS(=O)(=O)[O-].CCS(=O)(=O)[O-].CCS(=O)(=O)[O-].CCS(=O)(=O)[O-].CS(=O)(=O)[O-].O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)CC1C3.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C1CCCCC1.O=C1OC2C3CC(CC13)C2C(=O)OCCS(=O)(=O)[O-].O=S(=O)([O-])C1CC2CC1C1C3CCC(C3)C21.O=S(=O)([O-])C1CCCCC1.O=S(=O)([O-])CC12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20O5S.C12H18O7S.C12H18O5S.C12H18O3S.C12H20O3S.2C12H18.C11H14O7S.C11H18O3S.C10H16O4S.C9H16O5S.2C7H12.C6H12O3S.2C6H12.3C3H8O3S.4C2H6O3S.CH4O3S/c14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-10(2)11(3)4-5-12(10,19-8(11)13)9(14)18-6-7-20(15,16)17;13-11(6-18(14,15)16)17-12-9-2-7-1-8(4-9)5-10(12)3-7;13-16(14,15)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;13-16(14,15)2-1-12-6-9-3-10(7-12)5-11(4-9)8-12;2*1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11;12-10-7-4-5-3-6(7)9(18-10)8(5)11(13)17-1-2-19(14,15)16;12-15(13,14)7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;10-9(8-4-2-1-3-5-8)14-6-7-15(11,12)13;2*1-2-7-4-3-6(1)5-7;7-10(8,9)6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;3*1-2-3-7(4,5)6;4*1-2-6(3,4)5;1-5(2,3)4/h9-11H,1-8H2,(H,15,16,17);4-7H2,1-3H3,(H,15,16,17);7-10,12H,1-6H2,(H,14,15,16);6-12H,1-5H2,(H,13,14,15);9-11H,1-8H2,(H,13,14,15);2*7-12H,1-6H2;5-9H,1-4H2,(H,14,15,16);8-10H,1-7H2,(H,12,13,14);7H,3-6H2,1-2H3,(H,12,13,14);8H,1-7H2,(H,11,12,13);2*6-7H,1-5H2;6H,1-5H2,(H,7,8,9);2*1-6H2;3*2-3H2,1H3,(H,4,5,6);4*2H2,1H3,(H,3,4,5);1H3,(H,2,3,4)/p-18
InChIKeyYNHDYFPYZRDUCJ-UHFFFAOYSA-A
XLogP22.02
TPSA1230.77 Ų
H-Bond Donors
H-Bond Acceptors69
Rotatable Bonds38
Heavy Atoms263
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004085.38
LogP ≤ 522.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1069

Analyze 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)ethanesulfonate;1-adamantylmethanesulfonate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(bicyclo[2.2.1]heptane);bis(cyclohexane);2-(cyclohexanecarbonyloxy)ethanesulfonate;cyclohexanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;ethanesulfonate;methanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate;tris(propane-1-sulfonate);bis(tetracyclo[6.2.1.13,6.02,7]dodecane);tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

adamantane-1-sulfonate;2-(1-adamantyl)ethanesulfonate;1-adamantylmethanesulfonate;2-(2-adamantyloxy)-2-oxoethanesulfonate;benzenesulfonate;bis(bicyclo[2.2.1]heptane);bicyclo[2.2.1]heptane-2-sulfonate;bis(cyclohexane);cyclohexanesulfonate;2-decoxy-2-oxoethanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;ethanesulfonate;methane;methanesulfonate;4-methylbenzenesulfonate;tris(propane-1-sulfonate);bis(tetracyclo[6.2.1.13,6.02,7]dodecane);tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate
CID 160862672
2-acetyloxyethanesulfonate;2-(adamantane-1-carbonyloxy)ethanesulfonate;adamantane-1-sulfonate;2-benzoyloxyethanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-(2,2-dimethylpropanoyloxy)ethanesulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;ethanesulfonate;2-hydroxyethanesulfonate;3-hydroxypropane-1-sulfonate;methanesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;2-[2,4,6-tri(propan-2-yl)benzoyl]oxyethanesulfonate
CID 162237368
2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium
CID 161186188
3-(adamantane-1-carbonyloxy)propane-1-sulfonate;3-(adamantane-2-carbonyloxy)propane-1-sulfonate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;3-(cyclohexanecarbonyloxy)propane-1-sulfonate;3-(cyclopentanecarbonyloxy)propane-1-sulfonate;3-(2,2-dimethylpropanoyloxy)propane-1-sulfonate;3-heptanoyloxypropane-1-sulfonate;3-(2-methylpropanoyloxy)propane-1-sulfonate;3-octanoyloxypropane-1-sulfonate;3-pentanoyloxypropane-1-sulfonate
CID 165097541
2-acetyloxyethanesulfonate;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;adamantane-1-sulfonate;2-benzoyloxyethanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-(7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;2-(2,2-dimethylpropanoyloxy)ethanesulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropane-1-sulfonate;ethanesulfonate;2-hydroxyethanesulfonate;3-hydroxypropane-1-sulfonate;methanesulfonate;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;3,3,3-trifluoro-2-hydroxy-2-methylpropane-1-sulfonate;2-[2,4,6-tri(propan-2-yl)benzoyl]oxyethanesulfonate
CID 163564132
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;2-oxo-2-[(5-oxo-4-oxa-5λ4-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium
CID 159432994
(2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 18548050
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-iodo-2-methylbutanoate;triphenylsulfanium
CID 159912445
adamantane-1-carbonyloxy(difluoro)methanesulfonate;5-[[3-(cyclohexanecarbonyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-1,1,2,2-tetrafluoro-5-oxopentane-1-sulfonate;1,1-difluoro-2-(2-oxooxepane-3-carbonyl)oxyethanesulfonate;2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;1,1,2,2-tetrafluoro-5-[(3-hydroxy-1-adamantyl)oxy]-5-oxopentane-1-sulfonate;1,1,2,2-tetrafluoro-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxypropane-1-sulfonate;1,1,3,3-tetrafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate
CID 163718188
cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 18548021
[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 158366617
2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyloxy)ethanesulfonic acid;2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethanesulfonic acid;2-(cyclohexanecarbonyloxy)ethanesulfonic acid;2-(cyclopentanecarbonyloxy)ethanesulfonic acid;2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)ethanesulfonic acid;2-(1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl)oxyethanesulfonic acid
CID 158666874

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)ethanesulfonate;1-adamantylmethanesulfonate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(bicyclo[2.2.1]heptane);bis(cyclohexane);2-(cyclohexanecarbonyloxy)ethanesulfonate;cyclohexanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;ethanesulfonate;methanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate;tris(propane-1-sulfonate);bis(tetracyclo[6.2.1.13,6.02,7]dodecane);tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate?
The IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)ethanesulfonate;1-adamantylmethanesulfonate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(bicyclo[2.2.1]heptane);bis(cyclohexane);2-(cyclohexanecarbonyloxy)ethanesulfonate;cyclohexanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;ethanesulfonate;methanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate;tris(propane-1-sulfonate);bis(tetracyclo[6.2.1.13,6.02,7]dodecane);tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate (CID 159154327) is 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)ethanesulfonate;1-adamantylmethanesulfonate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(bicyclo[2.2.1]heptane);bis(cyclohexane);2-(cyclohexanecarbonyloxy)ethanesulfonate;cyclohexanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;ethanesulfonate;methanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate;tris(propane-1-sulfonate);bis(tetracyclo[6.2.1.13,6.02,7]dodecane);tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)ethanesulfonate;1-adamantylmethanesulfonate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(bicyclo[2.2.1]heptane);bis(cyclohexane);2-(cyclohexanecarbonyloxy)ethanesulfonate;cyclohexanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;ethanesulfonate;methanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate;tris(propane-1-sulfonate);bis(tetracyclo[6.2.1.13,6.02,7]dodecane);tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)ethanesulfonate;1-adamantylmethanesulfonate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(bicyclo[2.2.1]heptane);bis(cyclohexane);2-(cyclohexanecarbonyloxy)ethanesulfonate;cyclohexanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;ethanesulfonate;methanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate;tris(propane-1-sulfonate);bis(tetracyclo[6.2.1.13,6.02,7]dodecane);tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate is C1CC2CC1C1C3CCC(C3)C21.C1CC2CC1C1C3CCC(C3)C21.C1CC2CCC1C2.C1CC2CCC1C2.C1CCCCC1.C1CCCCC1.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CC12CCC(C(=O)OCCS(=O)(=O)[O-])(OC1=O)C2(C)C.CCCS(=O)(=O)[O-].CCCS(=O)(=O)[O-].CCCS(=O)(=O)[O-].CCS(=O)(=O)[O-].CCS(=O)(=O)[O-].CCS(=O)(=O)[O-].CCS(=O)(=O)[O-].CS(=O)(=O)[O-].O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)CC1C3.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C1CCCCC1.O=C1OC2C3CC(CC13)C2C(=O)OCCS(=O)(=O)[O-].O=S(=O)([O-])C1CC2CC1C1C3CCC(C3)C21.O=S(=O)([O-])C1CCCCC1.O=S(=O)([O-])CC12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)ethanesulfonate;1-adamantylmethanesulfonate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(bicyclo[2.2.1]heptane);bis(cyclohexane);2-(cyclohexanecarbonyloxy)ethanesulfonate;cyclohexanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;ethanesulfonate;methanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate;tris(propane-1-sulfonate);bis(tetracyclo[6.2.1.13,6.02,7]dodecane);tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate?
The InChIKey is YNHDYFPYZRDUCJ-UHFFFAOYSA-A. The full InChI is InChI=1S/C13H20O5S.C12H18O7S.C12H18O5S.C12H18O3S.C12H20O3S.2C12H18.C11H14O7S.C11H18O3S.C10H16O4S.C9H16O5S.2C7H12.C6H12O3S.2C6H12.3C3H8O3S.4C2H6O3S.CH4O3S/c14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-10(2)11(3)4-5-12(10,19-8(11)13)9(14)18-6-7-20(15,16)17;13-11(6-18(14,15)16)17-12-9-2-7-1-8(4-9)5-10(12)3-7;13-16(14,15)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;13-16(14,15)2-1-12-6-9-3-10(7-12)5-11(4-9)8-12;2*1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11;12-10-7-4-5-3-6(7)9(18-10)8(5)11(13)17-1-2-19(14,15)16;12-15(13,14)7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;10-9(8-4-2-1-3-5-8)14-6-7-15(11,12)13;2*1-2-7-4-3-6(1)5-7;7-10(8,9)6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;3*1-2-3-7(4,5)6;4*1-2-6(3,4)5;1-5(2,3)4/h9-11H,1-8H2,(H,15,16,17);4-7H2,1-3H3,(H,15,16,17);7-10,12H,1-6H2,(H,14,15,16);6-12H,1-5H2,(H,13,14,15);9-11H,1-8H2,(H,13,14,15);2*7-12H,1-6H2;5-9H,1-4H2,(H,14,15,16);8-10H,1-7H2,(H,12,13,14);7H,3-6H2,1-2H3,(H,12,13,14);8H,1-7H2,(H,11,12,13);2*6-7H,1-5H2;6H,1-5H2,(H,7,8,9);2*1-6H2;3*2-3H2,1H3,(H,4,5,6);4*2H2,1H3,(H,3,4,5);1H3,(H,2,3,4)/p-18.
What are the key properties of 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)ethanesulfonate;1-adamantylmethanesulfonate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(bicyclo[2.2.1]heptane);bis(cyclohexane);2-(cyclohexanecarbonyloxy)ethanesulfonate;cyclohexanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;ethanesulfonate;methanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate;tris(propane-1-sulfonate);bis(tetracyclo[6.2.1.13,6.02,7]dodecane);tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate?
2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)ethanesulfonate;1-adamantylmethanesulfonate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(bicyclo[2.2.1]heptane);bis(cyclohexane);2-(cyclohexanecarbonyloxy)ethanesulfonate;cyclohexanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;ethanesulfonate;methanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate;tris(propane-1-sulfonate);bis(tetracyclo[6.2.1.13,6.02,7]dodecane);tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate has a molecular weight of 4085.38 g/mol, XLogP of 22.02, 38 rotatable bonds, 0 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantyl)ethanesulfonate;1-adamantylmethanesulfonate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(bicyclo[2.2.1]heptane);bis(cyclohexane);2-(cyclohexanecarbonyloxy)ethanesulfonate;cyclohexanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;ethanesulfonate;methanesulfonate;2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl)oxyethanesulfonate;tris(propane-1-sulfonate);bis(tetracyclo[6.2.1.13,6.02,7]dodecane);tetracyclo[6.2.1.13,6.02,7]dodecane-4-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate is sourced from PubChem (CID 159154327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).