[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[difluoro(piperidin-1-ylsulfonyl)methyl]sulfonyl-methylsulfonylazanide;bis(9-ethyl-3-(thiolan-1-ium-1-yl)carbazole);2-(thiolan-1-ium-1-yl)dibenzofuran;2-(thiolan-1-ium-1-yl)dibenzothiophene

C114H138F10N6O23S13 — CID 160873304

IUPAC[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[difluoro(piperidin-1-ylsulfonyl)methyl]sulfonyl-methylsulfonylazanide;bis(9-ethyl-3-(thiolan-1-ium-1-yl)carbazole);2-(thiolan-1-ium-1-yl)dibenzofuran;2-(thiolan-1-ium-1-yl)dibenzothiophene
SMILESCCn1c2ccccc2c2cc([S+]3CCCC3)ccc21.CCn1c2ccccc2c2cc([S+]3CCCC3)ccc21.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)S(=O)(=O)N1CCCCC1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc2c(c1)oc1ccc([S+]3CCCC3)cc12.c1ccc2c(c1)sc1ccc([S+]3CCCC3)cc12
InChIInChI=1S/2C18H20NS.C16H15OS.C16H15S2.C13H19F6N2O6S3.C13H18F2O5S.C13H20O5S.C7H13F2N2O6S3/c2*1-2-19-17-8-4-3-7-15(17)16-13-14(9-10-18(16)19)20-11-5-6-12-20;2*1-2-6-15-13(5-1)14-11-12(7-8-16(14)17-15)18-9-3-4-10-18;1-28(22,23)20-29(24,25)12(16,17)11(14,15)13(18,19)30(26,27)21-7-6-9-4-2-3-5-10(9)8-21;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-18(12,13)10-19(14,15)7(8,9)20(16,17)11-5-3-2-4-6-11/h2*3-4,7-10,13H,2,5-6,11-12H2,1H3;2*1-2,5-8,11H,3-4,9-10H2;9-10H,2-8H2,1H3;8-10H,1-7H2,(H,17,18,19);9-11H,1-8H2,(H,15,16,17);2-6H2,1H3/q4*+1;-1;;;-1/p-2
InChIKeySMAUTCYGBGIWHC-UHFFFAOYSA-L
MW2567.23 g/mol
LogP23.86
Rot. Bonds26

About [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[difluoro(piperidin-1-ylsulfonyl)methyl]sulfonyl-methylsulfonylazanide;bis(9-ethyl-3-(thiolan-1-ium-1-yl)carbazole);2-(thiolan-1-ium-1-yl)dibenzofuran;2-(thiolan-1-ium-1-yl)dibenzothiophene

[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[difluoro(piperidin-1-ylsulfonyl)methyl]sulfonyl-methylsulfonylazanide;bis(9-ethyl-3-(thiolan-1-ium-1-yl)carbazole);2-(thiolan-1-ium-1-yl)dibenzofuran;2-(thiolan-1-ium-1-yl)dibenzothiophene (PubChem CID 160873304) has the molecular formula C114H138F10N6O23S13 and a molecular weight of 2567.23 g/mol. Its IUPAC name is [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[difluoro(piperidin-1-ylsulfonyl)methyl]sulfonyl-methylsulfonylazanide;bis(9-ethyl-3-(thiolan-1-ium-1-yl)carbazole);2-(thiolan-1-ium-1-yl)dibenzofuran;2-(thiolan-1-ium-1-yl)dibenzothiophene.

Molecular Properties

Compound Name[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[difluoro(piperidin-1-ylsulfonyl)methyl]sulfonyl-methylsulfonylazanide;bis(9-ethyl-3-(thiolan-1-ium-1-yl)carbazole);2-(thiolan-1-ium-1-yl)dibenzofuran;2-(thiolan-1-ium-1-yl)dibenzothiophene
PubChem CID160873304
Molecular FormulaC114H138F10N6O23S13
Molecular Weight2567.23 g/mol
Exact Mass2564.60
IUPAC Name[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[difluoro(piperidin-1-ylsulfonyl)methyl]sulfonyl-methylsulfonylazanide;bis(9-ethyl-3-(thiolan-1-ium-1-yl)carbazole);2-(thiolan-1-ium-1-yl)dibenzofuran;2-(thiolan-1-ium-1-yl)dibenzothiophene
SMILESCCn1c2ccccc2c2cc([S+]3CCCC3)ccc21.CCn1c2ccccc2c2cc([S+]3CCCC3)ccc21.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)S(=O)(=O)N1CCCCC1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc2c(c1)oc1ccc([S+]3CCCC3)cc12.c1ccc2c(c1)sc1ccc([S+]3CCCC3)cc12
InChIInChI=1S/2C18H20NS.C16H15OS.C16H15S2.C13H19F6N2O6S3.C13H18F2O5S.C13H20O5S.C7H13F2N2O6S3/c2*1-2-19-17-8-4-3-7-15(17)16-13-14(9-10-18(16)19)20-11-5-6-12-20;2*1-2-6-15-13(5-1)14-11-12(7-8-16(14)17-15)18-9-3-4-10-18;1-28(22,23)20-29(24,25)12(16,17)11(14,15)13(18,19)30(26,27)21-7-6-9-4-2-3-5-10(9)8-21;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-18(12,13)10-19(14,15)7(8,9)20(16,17)11-5-3-2-4-6-11/h2*3-4,7-10,13H,2,5-6,11-12H2,1H3;2*1-2,5-8,11H,3-4,9-10H2;9-10H,2-8H2,1H3;8-10H,1-7H2,(H,17,18,19);9-11H,1-8H2,(H,15,16,17);2-6H2,1H3/q4*+1;-1;;;-1/p-2
InChIKeySMAUTCYGBGIWHC-UHFFFAOYSA-L
XLogP23.86
TPSA429.52 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds26
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002567.23
LogP ≤ 523.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'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 [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[difluoro(piperidin-1-ylsulfonyl)methyl]sulfonyl-methylsulfonylazanide;bis(9-ethyl-3-(thiolan-1-ium-1-yl)carbazole);2-(thiolan-1-ium-1-yl)dibenzofuran;2-(thiolan-1-ium-1-yl)dibenzothiophene with MolForge

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Related Compounds

1-adamantylmethyl 2,2-difluoropropanoate;9-ethyl-3-(1,4-oxathian-4-ium-4-yl)carbazole;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;methane;1-(4-methoxynaphthalen-1-yl)thian-1-ium;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate
CID 157781811
[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantylmethoxy)-2-oxoethanesulfonate;[difluoro(piperidin-1-ylsulfonyl)methyl]sulfonyl-methylsulfonylazanide;bis(9-ethyl-3-(thiolan-1-ium-1-yl)carbazole);bis(2-(thiolan-1-ium-1-yl)dibenzothiophene)
CID 157852828
Tetrakis(butane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(dimethyl(phenacyl)sulfanium);2,4-dimethyl-2-(thiolan-1-ium-1-yl)pentan-3-one;4-dodecylsulfanyl-2,3,5,6-tetrafluorobenzenesulfonate;tris(4,4,5,5,6,6-hexafluoro-1,3,2-dithiazinane 1,1,3,3-tetraoxide);1-methyl-3-(thiolan-1-ium-1-yl)indole;4-(thiolan-1-ium-1-yl)phenol;bis(triphenylsulfanium)
CID 157860367
bis((4-aminophenyl)sulfonyl-octylsulfonylazanide);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;dibutyl(phenacyl)sulfanium;N-[4-[(dimethylamino)methyl]phenyl]sulfonylnonanimidate;3,3-dimethyl-1-(thiolan-1-ium-1-yl)butan-2-one;[1,1,2,2,3,3-hexafluoro-3-(4-methylpiperazin-1-yl)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;pyridin-3-ylsulfonyl(trifluoromethylsulfonyl)azanide
CID 159710011
CID 161000912
CID 161000912
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)ethanesulfonic acid;2-(1-adamantylmethoxy)-2-oxoethanesulfonic acid;1-cyclopentyl-9-ethyl-3,6-dimethylthiopyrano[2,3-b]indole;9-ethyl-3-(thiolan-1-ium-1-yl)carbazole;2-(thiolan-1-ium-1-yl)dibenzofuran
CID 161044609
2,2-Difluoro-2-methylsulfonylazanidylsulfonylacetate;3-(2,2-difluoro-2-sulfonatoethoxy)carbonyladamantane-1-carboxylate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);bis(9-methyl-3-(thiolan-1-ium-1-yl)carbazole);2,2,3,3-tetrafluoro-3-methylsulfonylazanidylsulfonylpropanoate;bis(triphenylsulfanium)
CID 161120741
Pentakis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);pentakis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-(4-cyclohexylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-dimethyl-1-phenyl-2-(thiolan-1-ium-1-yl)butan-1-one;9-ethyl-3-(thiolan-1-ium-1-yl)carbazole;1-methyl-3-(thiolan-1-ium-1-yl)indole;1-phenyl-1-benzothiophen-1-ium;5-phenyldibenzothiophen-5-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 161770116

Frequently Asked Questions

What is the IUPAC name of [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[difluoro(piperidin-1-ylsulfonyl)methyl]sulfonyl-methylsulfonylazanide;bis(9-ethyl-3-(thiolan-1-ium-1-yl)carbazole);2-(thiolan-1-ium-1-yl)dibenzofuran;2-(thiolan-1-ium-1-yl)dibenzothiophene?
The IUPAC name of [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[difluoro(piperidin-1-ylsulfonyl)methyl]sulfonyl-methylsulfonylazanide;bis(9-ethyl-3-(thiolan-1-ium-1-yl)carbazole);2-(thiolan-1-ium-1-yl)dibenzofuran;2-(thiolan-1-ium-1-yl)dibenzothiophene (CID 160873304) is [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[difluoro(piperidin-1-ylsulfonyl)methyl]sulfonyl-methylsulfonylazanide;bis(9-ethyl-3-(thiolan-1-ium-1-yl)carbazole);2-(thiolan-1-ium-1-yl)dibenzofuran;2-(thiolan-1-ium-1-yl)dibenzothiophene.
What is the SMILES notation for [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[difluoro(piperidin-1-ylsulfonyl)methyl]sulfonyl-methylsulfonylazanide;bis(9-ethyl-3-(thiolan-1-ium-1-yl)carbazole);2-(thiolan-1-ium-1-yl)dibenzofuran;2-(thiolan-1-ium-1-yl)dibenzothiophene?
The canonical SMILES for [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[difluoro(piperidin-1-ylsulfonyl)methyl]sulfonyl-methylsulfonylazanide;bis(9-ethyl-3-(thiolan-1-ium-1-yl)carbazole);2-(thiolan-1-ium-1-yl)dibenzofuran;2-(thiolan-1-ium-1-yl)dibenzothiophene is CCn1c2ccccc2c2cc([S+]3CCCC3)ccc21.CCn1c2ccccc2c2cc([S+]3CCCC3)ccc21.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)S(=O)(=O)N1CCCCC1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc2c(c1)oc1ccc([S+]3CCCC3)cc12.c1ccc2c(c1)sc1ccc([S+]3CCCC3)cc12.
What is the InChIKey of [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[difluoro(piperidin-1-ylsulfonyl)methyl]sulfonyl-methylsulfonylazanide;bis(9-ethyl-3-(thiolan-1-ium-1-yl)carbazole);2-(thiolan-1-ium-1-yl)dibenzofuran;2-(thiolan-1-ium-1-yl)dibenzothiophene?
The InChIKey is SMAUTCYGBGIWHC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H20NS.C16H15OS.C16H15S2.C13H19F6N2O6S3.C13H18F2O5S.C13H20O5S.C7H13F2N2O6S3/c2*1-2-19-17-8-4-3-7-15(17)16-13-14(9-10-18(16)19)20-11-5-6-12-20;2*1-2-6-15-13(5-1)14-11-12(7-8-16(14)17-15)18-9-3-4-10-18;1-28(22,23)20-29(24,25)12(16,17)11(14,15)13(18,19)30(26,27)21-7-6-9-4-2-3-5-10(9)8-21;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-18(12,13)10-19(14,15)7(8,9)20(16,17)11-5-3-2-4-6-11/h2*3-4,7-10,13H,2,5-6,11-12H2,1H3;2*1-2,5-8,11H,3-4,9-10H2;9-10H,2-8H2,1H3;8-10H,1-7H2,(H,17,18,19);9-11H,1-8H2,(H,15,16,17);2-6H2,1H3/q4*+1;-1;;;-1/p-2.
What are the key properties of [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[difluoro(piperidin-1-ylsulfonyl)methyl]sulfonyl-methylsulfonylazanide;bis(9-ethyl-3-(thiolan-1-ium-1-yl)carbazole);2-(thiolan-1-ium-1-yl)dibenzofuran;2-(thiolan-1-ium-1-yl)dibenzothiophene?
[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[difluoro(piperidin-1-ylsulfonyl)methyl]sulfonyl-methylsulfonylazanide;bis(9-ethyl-3-(thiolan-1-ium-1-yl)carbazole);2-(thiolan-1-ium-1-yl)dibenzofuran;2-(thiolan-1-ium-1-yl)dibenzothiophene has a molecular weight of 2567.23 g/mol, XLogP of 23.86, 26 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-methylsulfonylazanide;2-(adamantane-1-carbonyloxy)ethanesulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;[difluoro(piperidin-1-ylsulfonyl)methyl]sulfonyl-methylsulfonylazanide;bis(9-ethyl-3-(thiolan-1-ium-1-yl)carbazole);2-(thiolan-1-ium-1-yl)dibenzofuran;2-(thiolan-1-ium-1-yl)dibenzothiophene is sourced from PubChem (CID 160873304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).