octakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylpropan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone

C233H316F16O51S16 — CID 157325207

IUPACoctakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylpropan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone
SMILESCC(C)(C(=O)c1ccc2ccccc2c1)[S+]1CCCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCCCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCOCC1.CC(C)(C)c1ccc(C(=O)C[S+]2CCCC2)cc1.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].COc1ccc(C(=O)C([S+]2CCCCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C[S+]2CCCC2)cc1.O=C(C[S+]1CCCCC1)c1ccccc1
InChIInChI=1S/C18H27O2S.C18H21OS.C16H23OS.C15H21OS.8C14H20F2O5S.C14H19O2S.C14H19OS.C13H17O2S.C13H17OS/c1-18(2,3)17(21-12-6-5-7-13-21)16(19)14-8-10-15(20-4)11-9-14;1-18(2,20-11-5-6-12-20)17(19)16-10-9-14-7-3-4-8-15(14)13-16;1-16(2,3)14-8-6-13(7-9-14)15(17)12-18-10-4-5-11-18;1-15(2,17-11-7-4-8-12-17)14(16)13-9-5-3-6-10-13;8*1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;1-14(2,17-10-8-16-9-11-17)13(15)12-6-4-3-5-7-12;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;1-15-12-6-4-11(5-7-12)13(14)10-16-8-2-3-9-16;14-13(12-7-3-1-4-8-12)11-15-9-5-2-6-10-15/h8-11,17H,5-7,12-13H2,1-4H3;3-4,7-10,13H,5-6,11-12H2,1-2H3;6-9H,4-5,10-12H2,1-3H3;3,5-6,9-10H,4,7-8,11-12H2,1-2H3;8*8-11H,2-7H2,1H3,(H,18,19,20);3-7H,8-11H2,1-2H3;3-5,8-9H,6-7,10-11H2,1-2H3;4-7H,2-3,8-10H2,1H3;1,3-4,7-8H,2,5-6,9-11H2/q4*+1;;;;;;;;;4*+1/p-8
InChIKeyBEQCUMYEPHHOEU-UHFFFAOYSA-F
MW4750.08 g/mol
LogP43.83
Rot. Bonds58

About octakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylpropan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone

octakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylpropan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone (PubChem CID 157325207) has the molecular formula C233H316F16O51S16 and a molecular weight of 4750.08 g/mol. Its IUPAC name is octakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylpropan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone.

Molecular Properties

Compound Nameoctakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylpropan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone
PubChem CID157325207
Molecular FormulaC233H316F16O51S16
Molecular Weight4750.08 g/mol
Exact Mass4745.74
IUPAC Nameoctakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylpropan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone
SMILESCC(C)(C(=O)c1ccc2ccccc2c1)[S+]1CCCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCCCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCOCC1.CC(C)(C)c1ccc(C(=O)C[S+]2CCCC2)cc1.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].COc1ccc(C(=O)C([S+]2CCCCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C[S+]2CCCC2)cc1.O=C(C[S+]1CCCCC1)c1ccccc1
InChIInChI=1S/C18H27O2S.C18H21OS.C16H23OS.C15H21OS.8C14H20F2O5S.C14H19O2S.C14H19OS.C13H17O2S.C13H17OS/c1-18(2,3)17(21-12-6-5-7-13-21)16(19)14-8-10-15(20-4)11-9-14;1-18(2,20-11-5-6-12-20)17(19)16-10-9-14-7-3-4-8-15(14)13-16;1-16(2,3)14-8-6-13(7-9-14)15(17)12-18-10-4-5-11-18;1-15(2,17-11-7-4-8-12-17)14(16)13-9-5-3-6-10-13;8*1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;1-14(2,17-10-8-16-9-11-17)13(15)12-6-4-3-5-7-12;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;1-15-12-6-4-11(5-7-12)13(14)10-16-8-2-3-9-16;14-13(12-7-3-1-4-8-12)11-15-9-5-2-6-10-15/h8-11,17H,5-7,12-13H2,1-4H3;3-4,7-10,13H,5-6,11-12H2,1-2H3;6-9H,4-5,10-12H2,1-3H3;3,5-6,9-10H,4,7-8,11-12H2,1-2H3;8*8-11H,2-7H2,1H3,(H,18,19,20);3-7H,8-11H2,1-2H3;3-5,8-9H,6-7,10-11H2,1-2H3;4-7H,2-3,8-10H2,1H3;1,3-4,7-8H,2,5-6,9-11H2/q4*+1;;;;;;;;;4*+1/p-8
InChIKeyBEQCUMYEPHHOEU-UHFFFAOYSA-F
XLogP43.83
TPSA832.25 Ų
H-Bond Donors
H-Bond Acceptors51
Rotatable Bonds58
Heavy Atoms316
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004750.08
LogP ≤ 543.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1051

Analyze octakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylpropan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone with MolForge

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Related Compounds

2-(1-adamantyl)-1,1-difluoroethanesulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2,2-difluoropropyl adamantane-1-carboxylate;1-(2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-methyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;2-(1,4-oxathian-4-ium-4-yl)-1,2-diphenylethanone;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl adamantane-1-carboxylate
CID 157178854
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;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 157828885
CID 158352155
CID 158352155
CID 158494217
CID 158494217
1-Adamantylmethyl 2,2-difluoropropanoate;2-(2,2-difluoropropoxymethyl)oxane;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(thian-1-ium-1-yl)butan-1-one;3,3-dimethyl-1-(4-phenoxyphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;ethyl 2,2-difluoropropanoate;4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide;1-[4-(4-methoxyphenoxy)phenyl]-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one
CID 158637818
2-(Anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid
CID 159720483
Hexakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(2-methoxyethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;4-(4-methylphenyl)-1,4-oxathian-4-ium
CID 160546832
Octakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone
CID 160602587
CID 160613075
CID 160613075
CID 160766695
CID 160766695
Hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(2-methoxyethoxy)phenyl]-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;4-(4-methylphenyl)-1,4-oxathian-4-ium
CID 160904908
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1-[4-(4-methoxyphenyl)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;bis(2-(1,4-oxathian-4-ium-4-yl)-3,4-dihydro-2H-naphthalen-1-one);4,4,5,5-tetrafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide
CID 161061966

Frequently Asked Questions

What is the IUPAC name of octakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylpropan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone?
The IUPAC name of octakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylpropan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone (CID 157325207) is octakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylpropan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone.
What is the SMILES notation for octakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylpropan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone?
The canonical SMILES for octakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylpropan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone is CC(C)(C(=O)c1ccc2ccccc2c1)[S+]1CCCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCCCC1.CC(C)(C(=O)c1ccccc1)[S+]1CCOCC1.CC(C)(C)c1ccc(C(=O)C[S+]2CCCC2)cc1.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].COc1ccc(C(=O)C([S+]2CCCCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C[S+]2CCCC2)cc1.O=C(C[S+]1CCCCC1)c1ccccc1.
What is the InChIKey of octakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylpropan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone?
The InChIKey is BEQCUMYEPHHOEU-UHFFFAOYSA-F. The full InChI is InChI=1S/C18H27O2S.C18H21OS.C16H23OS.C15H21OS.8C14H20F2O5S.C14H19O2S.C14H19OS.C13H17O2S.C13H17OS/c1-18(2,3)17(21-12-6-5-7-13-21)16(19)14-8-10-15(20-4)11-9-14;1-18(2,20-11-5-6-12-20)17(19)16-10-9-14-7-3-4-8-15(14)13-16;1-16(2,3)14-8-6-13(7-9-14)15(17)12-18-10-4-5-11-18;1-15(2,17-11-7-4-8-12-17)14(16)13-9-5-3-6-10-13;8*1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;1-14(2,17-10-8-16-9-11-17)13(15)12-6-4-3-5-7-12;1-14(2,16-10-6-7-11-16)13(15)12-8-4-3-5-9-12;1-15-12-6-4-11(5-7-12)13(14)10-16-8-2-3-9-16;14-13(12-7-3-1-4-8-12)11-15-9-5-2-6-10-15/h8-11,17H,5-7,12-13H2,1-4H3;3-4,7-10,13H,5-6,11-12H2,1-2H3;6-9H,4-5,10-12H2,1-3H3;3,5-6,9-10H,4,7-8,11-12H2,1-2H3;8*8-11H,2-7H2,1H3,(H,18,19,20);3-7H,8-11H2,1-2H3;3-5,8-9H,6-7,10-11H2,1-2H3;4-7H,2-3,8-10H2,1H3;1,3-4,7-8H,2,5-6,9-11H2/q4*+1;;;;;;;;;4*+1/p-8.
What are the key properties of octakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylpropan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone?
octakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylpropan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone has a molecular weight of 4750.08 g/mol, XLogP of 43.83, 58 rotatable bonds, 0 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-(4-tert-butylphenyl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-methoxyphenyl)-3,3-dimethyl-2-(thian-1-ium-1-yl)butan-1-one;1-(4-methoxyphenyl)-2-(thiolan-1-ium-1-yl)ethanone;2-methyl-1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylpropan-1-one;2-methyl-1-phenyl-2-(thian-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thian-1-ium-1-yl)ethanone is sourced from PubChem (CID 157325207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).