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

C92H117F6N3O16S7+2 — CID 161044609

IUPAC3-(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
SMILESCCn1c2c(c3cc(C)ccc31)=CC(C)=C[SH+]=2C1CCCC1.CCn1c2ccccc2c2cc([S+]3CCCC3)ccc21.O=C(CS(=O)(=O)O)OCC12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.c1ccc2c(c1)oc1ccc([S+]3CCCC3)cc12
InChIInChI=1S/C20H25NS.C18H20NS.C16H15OS.2C13H20O5S.C12H17F6NO5S2/c1-4-21-19-10-9-14(2)11-17(19)18-12-15(3)13-22(20(18)21)16-7-5-6-8-16;1-2-19-17-8-4-3-7-15(17)16-13-14(9-10-18(16)19)20-11-5-6-12-20;1-2-6-15-13(5-1)14-11-12(7-8-16(14)17-15)18-9-3-4-10-18;14-12(7-19(15,16)17)18-8-13-4-9-1-10(5-13)3-11(2-9)6-13;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19/h9-13,16H,4-8H2,1-3H3;3-4,7-10,13H,2,5-6,11-12H2,1H3;1-2,5-8,11H,3-4,9-10H2;2*9-11H,1-8H2,(H,15,16,17);8-9H,1-7H2,(H,22,23,24)/q;2*+1;;;
InChIKeyUBIHGFIWIUBAQV-UHFFFAOYSA-N
MW1859.41 g/mol
LogP18.62
Rot. Bonds18

About 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

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 (PubChem CID 161044609) has the molecular formula C92H117F6N3O16S7+2 and a molecular weight of 1859.41 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-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.

Molecular Properties

Compound Name3-(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
PubChem CID161044609
Molecular FormulaC92H117F6N3O16S7+2
Molecular Weight1859.41 g/mol
Exact Mass1857.64
IUPAC Name3-(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
SMILESCCn1c2c(c3cc(C)ccc31)=CC(C)=C[SH+]=2C1CCCC1.CCn1c2ccccc2c2cc([S+]3CCCC3)ccc21.O=C(CS(=O)(=O)O)OCC12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.c1ccc2c(c1)oc1ccc([S+]3CCCC3)cc12
InChIInChI=1S/C20H25NS.C18H20NS.C16H15OS.2C13H20O5S.C12H17F6NO5S2/c1-4-21-19-10-9-14(2)11-17(19)18-12-15(3)13-22(20(18)21)16-7-5-6-8-16;1-2-19-17-8-4-3-7-15(17)16-13-14(9-10-18(16)19)20-11-5-6-12-20;1-2-6-15-13(5-1)14-11-12(7-8-16(14)17-15)18-9-3-4-10-18;14-12(7-19(15,16)17)18-8-13-4-9-1-10(5-13)3-11(2-9)6-13;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19/h9-13,16H,4-8H2,1-3H3;3-4,7-10,13H,2,5-6,11-12H2,1H3;1-2,5-8,11H,3-4,9-10H2;2*9-11H,1-8H2,(H,15,16,17);8-9H,1-7H2,(H,22,23,24)/q;2*+1;;;
InChIKeyUBIHGFIWIUBAQV-UHFFFAOYSA-N
XLogP18.62
TPSA278.92 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001859.41
LogP ≤ 518.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_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-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 with MolForge

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Related Compounds

[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
CID 161000912
CID 161000912
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-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?
The IUPAC name of 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) is 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.
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-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?
The canonical SMILES for 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 is CCn1c2c(c3cc(C)ccc31)=CC(C)=C[SH+]=2C1CCCC1.CCn1c2ccccc2c2cc([S+]3CCCC3)ccc21.O=C(CS(=O)(=O)O)OCC12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.c1ccc2c(c1)oc1ccc([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-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?
The InChIKey is UBIHGFIWIUBAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NS.C18H20NS.C16H15OS.2C13H20O5S.C12H17F6NO5S2/c1-4-21-19-10-9-14(2)11-17(19)18-12-15(3)13-22(20(18)21)16-7-5-6-8-16;1-2-19-17-8-4-3-7-15(17)16-13-14(9-10-18(16)19)20-11-5-6-12-20;1-2-6-15-13(5-1)14-11-12(7-8-16(14)17-15)18-9-3-4-10-18;14-12(7-19(15,16)17)18-8-13-4-9-1-10(5-13)3-11(2-9)6-13;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19/h9-13,16H,4-8H2,1-3H3;3-4,7-10,13H,2,5-6,11-12H2,1H3;1-2,5-8,11H,3-4,9-10H2;2*9-11H,1-8H2,(H,15,16,17);8-9H,1-7H2,(H,22,23,24)/q;2*+1;;;.
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-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?
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 has a molecular weight of 1859.41 g/mol, XLogP of 18.62, 18 rotatable bonds, 2 hydrogen bond donors, and 16 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-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 is sourced from PubChem (CID 161044609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).