tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-[1-(pyridine-4-carbonyloxy)propan-2-yl]phenyl]sulfanium

C179H222F10N6O31S10 — CID 159957478

IUPACtris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-[1-(pyridine-4-carbonyloxy)propan-2-yl]phenyl]sulfanium
SMILESCC(COC(=O)CN1CCCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(COC(=O)c1ccncc1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CCC(CCN(C)C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CCOc1ccc([S+]2CCCC2)c2ccccc12.CN(C)CCOc1ccc([S+]2CCCC2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C28H32NO2S.C27H35N2S.C27H24NO2S.C18H24NOS.C14H22NOS.5C13H18F2O5S/c1-23(22-31-28(30)21-29-19-9-4-10-20-29)24-15-17-27(18-16-24)32(25-11-5-2-6-12-25)26-13-7-3-8-14-26;1-28(2)21-19-24(20-22-29(3)4)23-15-17-27(18-16-23)30(25-11-7-5-8-12-25)26-13-9-6-10-14-26;1-21(20-30-27(29)23-16-18-28-19-17-23)22-12-14-26(15-13-22)31(24-8-4-2-5-9-24)25-10-6-3-7-11-25;1-19(2)11-12-20-17-9-10-18(21-13-5-6-14-21)16-8-4-3-7-15(16)17;1-15(2)9-10-16-13-5-7-14(8-6-13)17-11-3-4-12-17;3*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;2*14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h2-3,5-8,11-18,23H,4,9-10,19-22H2,1H3;5-18,24H,19-22H2,1-4H3;2-19,21H,20H2,1H3;3-4,7-10H,5-6,11-14H2,1-2H3;5-8H,3-4,9-12H2,1-2H3;5*8-10H,1-7H2,(H,17,18,19)/q5*+1;;;;;/p-5
InChIKeyOCWZHKRUIZHPQL-UHFFFAOYSA-I
MW3464.41 g/mol
LogP33.19
Rot. Bonds55

About tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-[1-(pyridine-4-carbonyloxy)propan-2-yl]phenyl]sulfanium

tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-[1-(pyridine-4-carbonyloxy)propan-2-yl]phenyl]sulfanium (PubChem CID 159957478) has the molecular formula C179H222F10N6O31S10 and a molecular weight of 3464.41 g/mol. Its IUPAC name is tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-[1-(pyridine-4-carbonyloxy)propan-2-yl]phenyl]sulfanium.

Molecular Properties

Compound Nametris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-[1-(pyridine-4-carbonyloxy)propan-2-yl]phenyl]sulfanium
PubChem CID159957478
Molecular FormulaC179H222F10N6O31S10
Molecular Weight3464.41 g/mol
Exact Mass3461.30
IUPAC Nametris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-[1-(pyridine-4-carbonyloxy)propan-2-yl]phenyl]sulfanium
SMILESCC(COC(=O)CN1CCCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(COC(=O)c1ccncc1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CCC(CCN(C)C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CCOc1ccc([S+]2CCCC2)c2ccccc12.CN(C)CCOc1ccc([S+]2CCCC2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C28H32NO2S.C27H35N2S.C27H24NO2S.C18H24NOS.C14H22NOS.5C13H18F2O5S/c1-23(22-31-28(30)21-29-19-9-4-10-20-29)24-15-17-27(18-16-24)32(25-11-5-2-6-12-25)26-13-7-3-8-14-26;1-28(2)21-19-24(20-22-29(3)4)23-15-17-27(18-16-23)30(25-11-7-5-8-12-25)26-13-9-6-10-14-26;1-21(20-30-27(29)23-16-18-28-19-17-23)22-12-14-26(15-13-22)31(24-8-4-2-5-9-24)25-10-6-3-7-11-25;1-19(2)11-12-20-17-9-10-18(21-13-5-6-14-21)16-8-4-3-7-15(16)17;1-15(2)9-10-16-13-5-7-14(8-6-13)17-11-3-4-12-17;3*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;2*14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h2-3,5-8,11-18,23H,4,9-10,19-22H2,1H3;5-18,24H,19-22H2,1-4H3;2-19,21H,20H2,1H3;3-4,7-10H,5-6,11-14H2,1-2H3;5-8H,3-4,9-12H2,1-2H3;5*8-10H,1-7H2,(H,17,18,19)/q5*+1;;;;;/p-5
InChIKeyOCWZHKRUIZHPQL-UHFFFAOYSA-I
XLogP33.19
TPSA517.65 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds55
Heavy Atoms236
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003464.41
LogP ≤ 533.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-[1-(pyridine-4-carbonyloxy)propan-2-yl]phenyl]sulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-[1-(pyridine-4-carbonyloxy)propan-2-yl]phenyl]sulfanium?
The IUPAC name of tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-[1-(pyridine-4-carbonyloxy)propan-2-yl]phenyl]sulfanium (CID 159957478) is tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-[1-(pyridine-4-carbonyloxy)propan-2-yl]phenyl]sulfanium.
What is the SMILES notation for tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-[1-(pyridine-4-carbonyloxy)propan-2-yl]phenyl]sulfanium?
The canonical SMILES for tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-[1-(pyridine-4-carbonyloxy)propan-2-yl]phenyl]sulfanium is CC(COC(=O)CN1CCCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(COC(=O)c1ccncc1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CCC(CCN(C)C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CN(C)CCOc1ccc([S+]2CCCC2)c2ccccc12.CN(C)CCOc1ccc([S+]2CCCC2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-[1-(pyridine-4-carbonyloxy)propan-2-yl]phenyl]sulfanium?
The InChIKey is OCWZHKRUIZHPQL-UHFFFAOYSA-I. The full InChI is InChI=1S/C28H32NO2S.C27H35N2S.C27H24NO2S.C18H24NOS.C14H22NOS.5C13H18F2O5S/c1-23(22-31-28(30)21-29-19-9-4-10-20-29)24-15-17-27(18-16-24)32(25-11-5-2-6-12-25)26-13-7-3-8-14-26;1-28(2)21-19-24(20-22-29(3)4)23-15-17-27(18-16-23)30(25-11-7-5-8-12-25)26-13-9-6-10-14-26;1-21(20-30-27(29)23-16-18-28-19-17-23)22-12-14-26(15-13-22)31(24-8-4-2-5-9-24)25-10-6-3-7-11-25;1-19(2)11-12-20-17-9-10-18(21-13-5-6-14-21)16-8-4-3-7-15(16)17;1-15(2)9-10-16-13-5-7-14(8-6-13)17-11-3-4-12-17;3*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;2*14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h2-3,5-8,11-18,23H,4,9-10,19-22H2,1H3;5-18,24H,19-22H2,1-4H3;2-19,21H,20H2,1H3;3-4,7-10H,5-6,11-14H2,1-2H3;5-8H,3-4,9-12H2,1-2H3;5*8-10H,1-7H2,(H,17,18,19)/q5*+1;;;;;/p-5.
What are the key properties of tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-[1-(pyridine-4-carbonyloxy)propan-2-yl]phenyl]sulfanium?
tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-[1-(pyridine-4-carbonyloxy)propan-2-yl]phenyl]sulfanium has a molecular weight of 3464.41 g/mol, XLogP of 33.19, 55 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanamine;N,N-dimethyl-2-[4-(thiolan-1-ium-1-yl)phenoxy]ethanamine;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[4-[1-(pyridine-4-carbonyloxy)propan-2-yl]phenyl]sulfanium is sourced from PubChem (CID 159957478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).