3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[[3-[3-(cyclohexylmethyl)phenyl]iodanuidylphenyl]methyl]piperidine;diphenyl-[4-(piperidin-1-ylmethoxy)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium;phenyl-[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium

C199H247F28IN12O26S12-2 — CID 159193024

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[[3-[3-(cyclohexylmethyl)phenyl]iodanuidylphenyl]methyl]piperidine;diphenyl-[4-(piperidin-1-ylmethoxy)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium;phenyl-[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium
SMILESCN1CCC(COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC1.O=C(OC(C(F)(F)F)C(F)(F)S(=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.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CNCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.O=S(=O)([O-])C(F)(F)C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F.c1cc(CC2CCCCC2)cc([I-]c2cccc(CN3CCCCC3)c2)c1.c1cc(CN2CCCCC2)cc([S+](c2ccc(CN3CCCCC3)cc2)c2cccc(CN3CCCCC3)c2)c1.c1ccc([S+](c2ccc(CN3CCCCC3)cc2)c2cccc(CN3CCCCC3)c2)cc1.c1ccc([S+](c2ccccc2)c2ccc(OCN3CCCCC3)cc2)cc1
InChIInChI=1S/C36H48N3S.C30H37N2S.C25H33IN.C25H28NOS.C24H26NOS.C14H17F5O5S.C14H19F5O4S.C12H17F6NO5S2.C11H16F6N2O5S2.C8H11F6NO5S2/c1-4-20-37(21-5-1)28-31-16-18-34(19-17-31)40(35-14-10-12-32(26-35)29-38-22-6-2-7-23-38)36-15-11-13-33(27-36)30-39-24-8-3-9-25-39;1-4-12-28(13-5-1)33(29-17-15-26(16-18-29)24-31-19-6-2-7-20-31)30-14-10-11-27(23-30)25-32-21-8-3-9-22-32;1-3-9-21(10-4-1)17-22-11-7-13-24(18-22)26-25-14-8-12-23(19-25)20-27-15-5-2-6-16-27;1-26-18-16-21(17-19-26)20-27-22-12-14-25(15-13-22)28(23-8-4-2-5-9-23)24-10-6-3-7-11-24;1-4-10-22(11-5-1)27(23-12-6-2-7-13-23)24-16-14-21(15-17-24)26-20-25-18-8-3-9-19-25;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;15-13(16,17)11(14(18,19)24(20,21)22)23-7-12-4-8-1-9(5-12)3-10(2-8)6-12;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;12-9(13,11(16,17)26(22,23)24)10(14,15)25(20,21)19-4-2-7-5-18-3-1-8(7)6-19;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h10-19,26-27H,1-9,20-25,28-30H2;1,4-5,10-18,23H,2-3,6-9,19-22,24-25H2;7-8,11-14,18-19,21H,1-6,9-10,15-17,20H2;2-15,21H,16-20H2,1H3;1-2,4-7,10-17H,3,8-9,18-20H2;7-10H,1-6H2,(H,21,22,23);8-11H,1-7H2,(H,20,21,22);8-9H,1-7H2,(H,22,23,24);7-8,18H,1-6H2,(H,22,23,24);1-5H2,(H,18,19,20)/q2*+1;-1;2*+1;;;;;/p-5
InChIKeyAVTBJWCVRMXVSU-UHFFFAOYSA-I
MW4266.87 g/mol
LogP38.60
Rot. Bonds58

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[[3-[3-(cyclohexylmethyl)phenyl]iodanuidylphenyl]methyl]piperidine;diphenyl-[4-(piperidin-1-ylmethoxy)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium;phenyl-[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[[3-[3-(cyclohexylmethyl)phenyl]iodanuidylphenyl]methyl]piperidine;diphenyl-[4-(piperidin-1-ylmethoxy)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium;phenyl-[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium (PubChem CID 159193024) has the molecular formula C199H247F28IN12O26S12-2 and a molecular weight of 4266.87 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;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[[3-[3-(cyclohexylmethyl)phenyl]iodanuidylphenyl]methyl]piperidine;diphenyl-[4-(piperidin-1-ylmethoxy)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium;phenyl-[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium.

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;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[[3-[3-(cyclohexylmethyl)phenyl]iodanuidylphenyl]methyl]piperidine;diphenyl-[4-(piperidin-1-ylmethoxy)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium;phenyl-[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium
PubChem CID159193024
Molecular FormulaC199H247F28IN12O26S12-2
Molecular Weight4266.87 g/mol
Exact Mass4263.36
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[[3-[3-(cyclohexylmethyl)phenyl]iodanuidylphenyl]methyl]piperidine;diphenyl-[4-(piperidin-1-ylmethoxy)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium;phenyl-[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium
SMILESCN1CCC(COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC1.O=C(OC(C(F)(F)F)C(F)(F)S(=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.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CNCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.O=S(=O)([O-])C(F)(F)C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F.c1cc(CC2CCCCC2)cc([I-]c2cccc(CN3CCCCC3)c2)c1.c1cc(CN2CCCCC2)cc([S+](c2ccc(CN3CCCCC3)cc2)c2cccc(CN3CCCCC3)c2)c1.c1ccc([S+](c2ccc(CN3CCCCC3)cc2)c2cccc(CN3CCCCC3)c2)cc1.c1ccc([S+](c2ccccc2)c2ccc(OCN3CCCCC3)cc2)cc1
InChIInChI=1S/C36H48N3S.C30H37N2S.C25H33IN.C25H28NOS.C24H26NOS.C14H17F5O5S.C14H19F5O4S.C12H17F6NO5S2.C11H16F6N2O5S2.C8H11F6NO5S2/c1-4-20-37(21-5-1)28-31-16-18-34(19-17-31)40(35-14-10-12-32(26-35)29-38-22-6-2-7-23-38)36-15-11-13-33(27-36)30-39-24-8-3-9-25-39;1-4-12-28(13-5-1)33(29-17-15-26(16-18-29)24-31-19-6-2-7-20-31)30-14-10-11-27(23-30)25-32-21-8-3-9-22-32;1-3-9-21(10-4-1)17-22-11-7-13-24(18-22)26-25-14-8-12-23(19-25)20-27-15-5-2-6-16-27;1-26-18-16-21(17-19-26)20-27-22-12-14-25(15-13-22)28(23-8-4-2-5-9-23)24-10-6-3-7-11-24;1-4-10-22(11-5-1)27(23-12-6-2-7-13-23)24-16-14-21(15-17-24)26-20-25-18-8-3-9-19-25;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;15-13(16,17)11(14(18,19)24(20,21)22)23-7-12-4-8-1-9(5-12)3-10(2-8)6-12;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;12-9(13,11(16,17)26(22,23)24)10(14,15)25(20,21)19-4-2-7-5-18-3-1-8(7)6-19;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h10-19,26-27H,1-9,20-25,28-30H2;1,4-5,10-18,23H,2-3,6-9,19-22,24-25H2;7-8,11-14,18-19,21H,1-6,9-10,15-17,20H2;2-15,21H,16-20H2,1H3;1-2,4-7,10-17H,3,8-9,18-20H2;7-10H,1-6H2,(H,21,22,23);8-11H,1-7H2,(H,20,21,22);8-9H,1-7H2,(H,22,23,24);7-8,18H,1-6H2,(H,22,23,24);1-5H2,(H,18,19,20)/q2*+1;-1;2*+1;;;;;/p-5
InChIKeyAVTBJWCVRMXVSU-UHFFFAOYSA-I
XLogP38.60
TPSA490.08 Ų
H-Bond Donors1
H-Bond Acceptors35
Rotatable Bonds58
Heavy Atoms278
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004266.87
LogP ≤ 538.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1035

Analyze 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[[3-[3-(cyclohexylmethyl)phenyl]iodanuidylphenyl]methyl]piperidine;diphenyl-[4-(piperidin-1-ylmethoxy)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium;phenyl-[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium with MolForge

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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;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[[3-[3-(cyclohexylmethyl)phenyl]iodanuidylphenyl]methyl]piperidine;diphenyl-[4-(piperidin-1-ylmethoxy)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium;phenyl-[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium?
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;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[[3-[3-(cyclohexylmethyl)phenyl]iodanuidylphenyl]methyl]piperidine;diphenyl-[4-(piperidin-1-ylmethoxy)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium;phenyl-[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium (CID 159193024) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[[3-[3-(cyclohexylmethyl)phenyl]iodanuidylphenyl]methyl]piperidine;diphenyl-[4-(piperidin-1-ylmethoxy)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium;phenyl-[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium.
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;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[[3-[3-(cyclohexylmethyl)phenyl]iodanuidylphenyl]methyl]piperidine;diphenyl-[4-(piperidin-1-ylmethoxy)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium;phenyl-[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium?
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;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[[3-[3-(cyclohexylmethyl)phenyl]iodanuidylphenyl]methyl]piperidine;diphenyl-[4-(piperidin-1-ylmethoxy)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium;phenyl-[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium is CN1CCC(COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CC1.O=C(OC(C(F)(F)F)C(F)(F)S(=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.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CNCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.O=S(=O)([O-])C(F)(F)C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F.c1cc(CC2CCCCC2)cc([I-]c2cccc(CN3CCCCC3)c2)c1.c1cc(CN2CCCCC2)cc([S+](c2ccc(CN3CCCCC3)cc2)c2cccc(CN3CCCCC3)c2)c1.c1ccc([S+](c2ccc(CN3CCCCC3)cc2)c2cccc(CN3CCCCC3)c2)cc1.c1ccc([S+](c2ccccc2)c2ccc(OCN3CCCCC3)cc2)cc1.
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;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[[3-[3-(cyclohexylmethyl)phenyl]iodanuidylphenyl]methyl]piperidine;diphenyl-[4-(piperidin-1-ylmethoxy)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium;phenyl-[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium?
The InChIKey is AVTBJWCVRMXVSU-UHFFFAOYSA-I. The full InChI is InChI=1S/C36H48N3S.C30H37N2S.C25H33IN.C25H28NOS.C24H26NOS.C14H17F5O5S.C14H19F5O4S.C12H17F6NO5S2.C11H16F6N2O5S2.C8H11F6NO5S2/c1-4-20-37(21-5-1)28-31-16-18-34(19-17-31)40(35-14-10-12-32(26-35)29-38-22-6-2-7-23-38)36-15-11-13-33(27-36)30-39-24-8-3-9-25-39;1-4-12-28(13-5-1)33(29-17-15-26(16-18-29)24-31-19-6-2-7-20-31)30-14-10-11-27(23-30)25-32-21-8-3-9-22-32;1-3-9-21(10-4-1)17-22-11-7-13-24(18-22)26-25-14-8-12-23(19-25)20-27-15-5-2-6-16-27;1-26-18-16-21(17-19-26)20-27-22-12-14-25(15-13-22)28(23-8-4-2-5-9-23)24-10-6-3-7-11-24;1-4-10-22(11-5-1)27(23-12-6-2-7-13-23)24-16-14-21(15-17-24)26-20-25-18-8-3-9-19-25;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;15-13(16,17)11(14(18,19)24(20,21)22)23-7-12-4-8-1-9(5-12)3-10(2-8)6-12;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;12-9(13,11(16,17)26(22,23)24)10(14,15)25(20,21)19-4-2-7-5-18-3-1-8(7)6-19;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h10-19,26-27H,1-9,20-25,28-30H2;1,4-5,10-18,23H,2-3,6-9,19-22,24-25H2;7-8,11-14,18-19,21H,1-6,9-10,15-17,20H2;2-15,21H,16-20H2,1H3;1-2,4-7,10-17H,3,8-9,18-20H2;7-10H,1-6H2,(H,21,22,23);8-11H,1-7H2,(H,20,21,22);8-9H,1-7H2,(H,22,23,24);7-8,18H,1-6H2,(H,22,23,24);1-5H2,(H,18,19,20)/q2*+1;-1;2*+1;;;;;/p-5.
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;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[[3-[3-(cyclohexylmethyl)phenyl]iodanuidylphenyl]methyl]piperidine;diphenyl-[4-(piperidin-1-ylmethoxy)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium;phenyl-[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[[3-[3-(cyclohexylmethyl)phenyl]iodanuidylphenyl]methyl]piperidine;diphenyl-[4-(piperidin-1-ylmethoxy)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium;phenyl-[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium has a molecular weight of 4266.87 g/mol, XLogP of 38.60, 58 rotatable bonds, 1 hydrogen bond donors, and 35 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;3-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;1-[[3-[3-(cyclohexylmethyl)phenyl]iodanuidylphenyl]methyl]piperidine;diphenyl-[4-(piperidin-1-ylmethoxy)phenyl]sulfanium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-diphenylsulfanium;phenyl-[3-(piperidin-1-ylmethyl)phenyl]-[4-(piperidin-1-ylmethyl)phenyl]sulfanium is sourced from PubChem (CID 159193024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).