4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,3,5-tricyclohexyl-2-methylbenzene;2,3,3-trifluorobutyl adamantane-1-carboxylate;bis(triphenylsulfanium)

C110H135F9NO6S4+3 — CID 158477547

IUPAC4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,3,5-tricyclohexyl-2-methylbenzene;2,3,3-trifluorobutyl adamantane-1-carboxylate;bis(triphenylsulfanium)
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)C(F)COC(=O)C12CC3CC(CC(C3)C1)C2.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCOCC3)ccc(OCC3CCCCC3)c2c1
InChIInChI=1S/C25H38.C21H27O2S.2C18H15S.C15H21F3O2.C13H19F6NO2S/c1-19-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(19)22-15-9-4-10-16-22;1-2-6-17(7-3-1)16-23-20-10-11-21(24-14-12-22-13-15-24)19-9-5-4-8-18(19)20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(17,18)12(16)8-20-13(19)15-5-9-2-10(6-15)4-11(3-9)7-15;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20/h17-18,20-22H,2-16H2,1H3;4-5,8-11,17H,1-3,6-7,12-16H2;2*1-15H;9-12H,2-8H2,1H3;9-10H,2-8H2,1H3/q;3*+1;;
InChIKeyHHCTXGYXFBCMMF-UHFFFAOYSA-N
MW1866.54 g/mol
LogP29.96
Rot. Bonds21

About 4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,3,5-tricyclohexyl-2-methylbenzene;2,3,3-trifluorobutyl adamantane-1-carboxylate;bis(triphenylsulfanium)

4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,3,5-tricyclohexyl-2-methylbenzene;2,3,3-trifluorobutyl adamantane-1-carboxylate;bis(triphenylsulfanium) (PubChem CID 158477547) has the molecular formula C110H135F9NO6S4+3 and a molecular weight of 1866.54 g/mol. Its IUPAC name is 4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,3,5-tricyclohexyl-2-methylbenzene;2,3,3-trifluorobutyl adamantane-1-carboxylate;bis(triphenylsulfanium).

Molecular Properties

Compound Name4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,3,5-tricyclohexyl-2-methylbenzene;2,3,3-trifluorobutyl adamantane-1-carboxylate;bis(triphenylsulfanium)
PubChem CID158477547
Molecular FormulaC110H135F9NO6S4+3
Molecular Weight1866.54 g/mol
Exact Mass1864.90
IUPAC Name4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,3,5-tricyclohexyl-2-methylbenzene;2,3,3-trifluorobutyl adamantane-1-carboxylate;bis(triphenylsulfanium)
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)C(F)COC(=O)C12CC3CC(CC(C3)C1)C2.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCOCC3)ccc(OCC3CCCCC3)c2c1
InChIInChI=1S/C25H38.C21H27O2S.2C18H15S.C15H21F3O2.C13H19F6NO2S/c1-19-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(19)22-15-9-4-10-16-22;1-2-6-17(7-3-1)16-23-20-10-11-21(24-14-12-22-13-15-24)19-9-5-4-8-18(19)20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(17,18)12(16)8-20-13(19)15-5-9-2-10(6-15)4-11(3-9)7-15;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20/h17-18,20-22H,2-16H2,1H3;4-5,8-11,17H,1-3,6-7,12-16H2;2*1-15H;9-12H,2-8H2,1H3;9-10H,2-8H2,1H3/q;3*+1;;
InChIKeyHHCTXGYXFBCMMF-UHFFFAOYSA-N
XLogP29.96
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001866.54
LogP ≤ 529.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,3,5-tricyclohexyl-2-methylbenzene;2,3,3-trifluorobutyl adamantane-1-carboxylate;bis(triphenylsulfanium) with MolForge

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Related Compounds

4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 86664293
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87139299
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium
CID 87139420
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87139423
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339482
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87452570
[2-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
CID 87452571
[4-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-3,4,4-trifluorobutyl] adamantane-1-carboxylate
CID 89858851
[1-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 140227569
[1,1,1,3,3,3-Hexafluoro-2-[[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-yl]oxysulfonylmethyl]propan-2-yl] adamantane-1-carboxylate
CID 140252925
[2,2-Difluoro-2-[1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-yl]oxysulfonylethyl] adamantane-1-carboxylate
CID 140272257
1,1,3,3,3-Pentafluoro-2-[4-[4-(2-methoxyethoxy)-1-(thiolan-1-ium-1-yl)naphthalen-2-yl]adamantane-1-carbonyl]oxypropane-1-sulfonic acid
CID 153690502

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,3,5-tricyclohexyl-2-methylbenzene;2,3,3-trifluorobutyl adamantane-1-carboxylate;bis(triphenylsulfanium)?
The IUPAC name of 4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,3,5-tricyclohexyl-2-methylbenzene;2,3,3-trifluorobutyl adamantane-1-carboxylate;bis(triphenylsulfanium) (CID 158477547) is 4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,3,5-tricyclohexyl-2-methylbenzene;2,3,3-trifluorobutyl adamantane-1-carboxylate;bis(triphenylsulfanium).
What is the SMILES notation for 4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,3,5-tricyclohexyl-2-methylbenzene;2,3,3-trifluorobutyl adamantane-1-carboxylate;bis(triphenylsulfanium)?
The canonical SMILES for 4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,3,5-tricyclohexyl-2-methylbenzene;2,3,3-trifluorobutyl adamantane-1-carboxylate;bis(triphenylsulfanium) is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CC(F)(F)C(F)COC(=O)C12CC3CC(CC(C3)C1)C2.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCOCC3)ccc(OCC3CCCCC3)c2c1.
What is the InChIKey of 4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,3,5-tricyclohexyl-2-methylbenzene;2,3,3-trifluorobutyl adamantane-1-carboxylate;bis(triphenylsulfanium)?
The InChIKey is HHCTXGYXFBCMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38.C21H27O2S.2C18H15S.C15H21F3O2.C13H19F6NO2S/c1-19-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(19)22-15-9-4-10-16-22;1-2-6-17(7-3-1)16-23-20-10-11-21(24-14-12-22-13-15-24)19-9-5-4-8-18(19)20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14(17,18)12(16)8-20-13(19)15-5-9-2-10(6-15)4-11(3-9)7-15;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20/h17-18,20-22H,2-16H2,1H3;4-5,8-11,17H,1-3,6-7,12-16H2;2*1-15H;9-12H,2-8H2,1H3;9-10H,2-8H2,1H3/q;3*+1;;.
What are the key properties of 4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,3,5-tricyclohexyl-2-methylbenzene;2,3,3-trifluorobutyl adamantane-1-carboxylate;bis(triphenylsulfanium)?
4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,3,5-tricyclohexyl-2-methylbenzene;2,3,3-trifluorobutyl adamantane-1-carboxylate;bis(triphenylsulfanium) has a molecular weight of 1866.54 g/mol, XLogP of 29.96, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,3,5-tricyclohexyl-2-methylbenzene;2,3,3-trifluorobutyl adamantane-1-carboxylate;bis(triphenylsulfanium) is sourced from PubChem (CID 158477547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).