tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium

C127H158F18N6O28S9 — CID 161331034

IUPACtris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium
SMILESCCOC(=O)CN(CC(=O)OCC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)C.CCOC(=O)CN(CC(=O)OCC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)COC.CCOC(=O)CN(CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)CC.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)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C31H38NO5S.2C30H36NO4S.3C12H17F6NO5S2/c1-5-36-30(33)20-32(25(3)23-35-4)21-31(34)37-22-24(2)26-16-18-29(19-17-26)38(27-12-8-6-9-13-27)28-14-10-7-11-15-28;1-5-34-29(32)20-31(23(2)3)21-30(33)35-22-24(4)25-16-18-28(19-17-25)36(26-12-8-6-9-13-26)27-14-10-7-11-15-27;1-4-24(3)31(22-29(32)34-5-2)23-30(33)35-21-20-25-16-18-28(19-17-25)36(26-12-8-6-9-13-26)27-14-10-7-11-15-27;3*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/h6-19,24-25H,5,20-23H2,1-4H3;6-19,23-24H,5,20-22H2,1-4H3;6-19,24H,4-5,20-23H2,1-3H3;3*8-9H,1-7H2,(H,22,23,24)/q3*+1;;;/p-3
InChIKeyVLKNQQFPWHJZEL-UHFFFAOYSA-K
MW2847.24 g/mol
LogP23.15
Rot. Bonds54

About tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium

tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium (PubChem CID 161331034) has the molecular formula C127H158F18N6O28S9 and a molecular weight of 2847.24 g/mol. Its IUPAC name is tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Nametris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium
PubChem CID161331034
Molecular FormulaC127H158F18N6O28S9
Molecular Weight2847.24 g/mol
Exact Mass2844.83
IUPAC Nametris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium
SMILESCCOC(=O)CN(CC(=O)OCC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)C.CCOC(=O)CN(CC(=O)OCC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)COC.CCOC(=O)CN(CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)CC.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)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C31H38NO5S.2C30H36NO4S.3C12H17F6NO5S2/c1-5-36-30(33)20-32(25(3)23-35-4)21-31(34)37-22-24(2)26-16-18-29(19-17-26)38(27-12-8-6-9-13-27)28-14-10-7-11-15-28;1-5-34-29(32)20-31(23(2)3)21-30(33)35-22-24(4)25-16-18-28(19-17-25)36(26-12-8-6-9-13-26)27-14-10-7-11-15-27;1-4-24(3)31(22-29(32)34-5-2)23-30(33)35-21-20-25-16-18-28(19-17-25)36(26-12-8-6-9-13-26)27-14-10-7-11-15-27;3*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/h6-19,24-25H,5,20-23H2,1-4H3;6-19,23-24H,5,20-22H2,1-4H3;6-19,24H,4-5,20-23H2,1-3H3;3*8-9H,1-7H2,(H,22,23,24)/q3*+1;;;/p-3
InChIKeyVLKNQQFPWHJZEL-UHFFFAOYSA-K
XLogP23.15
TPSA460.49 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds54
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002847.24
LogP ≤ 523.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium?
The IUPAC name of tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium (CID 161331034) is tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium.
What is the SMILES notation for tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium?
The canonical SMILES for tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium is CCOC(=O)CN(CC(=O)OCC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)C.CCOC(=O)CN(CC(=O)OCC(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)COC.CCOC(=O)CN(CC(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)CC.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)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.
What is the InChIKey of tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium?
The InChIKey is VLKNQQFPWHJZEL-UHFFFAOYSA-K. The full InChI is InChI=1S/C31H38NO5S.2C30H36NO4S.3C12H17F6NO5S2/c1-5-36-30(33)20-32(25(3)23-35-4)21-31(34)37-22-24(2)26-16-18-29(19-17-26)38(27-12-8-6-9-13-27)28-14-10-7-11-15-28;1-5-34-29(32)20-31(23(2)3)21-30(33)35-22-24(4)25-16-18-28(19-17-25)36(26-12-8-6-9-13-26)27-14-10-7-11-15-27;1-4-24(3)31(22-29(32)34-5-2)23-30(33)35-21-20-25-16-18-28(19-17-25)36(26-12-8-6-9-13-26)27-14-10-7-11-15-27;3*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/h6-19,24-25H,5,20-23H2,1-4H3;6-19,23-24H,5,20-22H2,1-4H3;6-19,24H,4-5,20-23H2,1-3H3;3*8-9H,1-7H2,(H,22,23,24)/q3*+1;;;/p-3.
What are the key properties of tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium?
tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium has a molecular weight of 2847.24 g/mol, XLogP of 23.15, 54 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[2-[butan-2-yl-(2-ethoxy-2-oxoethyl)amino]acetyl]oxyethyl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-(1-methoxypropan-2-yl)amino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium;[4-[1-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]acetyl]oxypropan-2-yl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 161331034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).