9-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] acetate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] adamantane-1-carboxylate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2,2-dimethylpropanoate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2-methylpropanoate;9-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane

C137H167F3O12S6+6 — CID 158338909

IUPAC9-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] acetate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] adamantane-1-carboxylate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2,2-dimethylpropanoate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2-methylpropanoate;9-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane
SMILESCC(=O)Oc1ccc([S+]2C3CCCC2CCC3)c2ccccc12.CC(C)(C)C(=O)Oc1ccc([S+]2C3CCCC2CCC3)c2ccccc12.CC(C)C(=O)Oc1ccc([S+]2C3CCCC2CCC3)c2ccccc12.COCCOCCOc1ccc([S+]2C3CCCC2CCC3)c2ccccc12.FC(F)(F)COc1ccc([S+]2C3CCCC2CCC3)c2ccccc12.O=C(Oc1ccc([S+]2C3CCCC2CCC3)c2ccccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H35O2S.C23H31O3S.C23H29O2S.C22H27O2S.C20H22F3OS.C20H23O2S/c30-28(29-16-19-13-20(17-29)15-21(14-19)18-29)31-26-11-12-27(25-10-2-1-9-24(25)26)32-22-5-3-6-23(32)8-4-7-22;1-24-14-15-25-16-17-26-22-12-13-23(21-11-3-2-10-20(21)22)27-18-6-4-7-19(27)9-5-8-18;1-23(2,3)22(24)25-20-14-15-21(19-13-5-4-12-18(19)20)26-16-8-6-9-17(26)11-7-10-16;1-15(2)22(23)24-20-13-14-21(19-12-4-3-11-18(19)20)25-16-7-5-8-17(25)10-6-9-16;21-20(22,23)13-24-18-11-12-19(17-10-2-1-9-16(17)18)25-14-5-3-6-15(25)8-4-7-14;1-14(21)22-19-12-13-20(18-11-3-2-10-17(18)19)23-15-6-4-7-16(23)9-5-8-15/h1-2,9-12,19-23H,3-8,13-18H2;2-3,10-13,18-19H,4-9,14-17H2,1H3;4-5,12-17H,6-11H2,1-3H3;3-4,11-17H,5-10H2,1-2H3;1-2,9-12,14-15H,3-8,13H2;2-3,10-13,15-16H,4-9H2,1H3/q6*+1
InChIKeyGQXPELKSSIQFFB-UHFFFAOYSA-N
MW2255.23 g/mol
LogP34.07
Rot. Bonds21

About 9-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] acetate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] adamantane-1-carboxylate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2,2-dimethylpropanoate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2-methylpropanoate;9-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane

9-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] acetate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] adamantane-1-carboxylate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2,2-dimethylpropanoate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2-methylpropanoate;9-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane (PubChem CID 158338909) has the molecular formula C137H167F3O12S6+6 and a molecular weight of 2255.23 g/mol. Its IUPAC name is 9-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] acetate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] adamantane-1-carboxylate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2,2-dimethylpropanoate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2-methylpropanoate;9-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] acetate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] adamantane-1-carboxylate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2,2-dimethylpropanoate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2-methylpropanoate;9-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane
PubChem CID158338909
Molecular FormulaC137H167F3O12S6+6
Molecular Weight2255.23 g/mol
Exact Mass2253.07
IUPAC Name9-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] acetate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] adamantane-1-carboxylate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2,2-dimethylpropanoate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2-methylpropanoate;9-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane
SMILESCC(=O)Oc1ccc([S+]2C3CCCC2CCC3)c2ccccc12.CC(C)(C)C(=O)Oc1ccc([S+]2C3CCCC2CCC3)c2ccccc12.CC(C)C(=O)Oc1ccc([S+]2C3CCCC2CCC3)c2ccccc12.COCCOCCOc1ccc([S+]2C3CCCC2CCC3)c2ccccc12.FC(F)(F)COc1ccc([S+]2C3CCCC2CCC3)c2ccccc12.O=C(Oc1ccc([S+]2C3CCCC2CCC3)c2ccccc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H35O2S.C23H31O3S.C23H29O2S.C22H27O2S.C20H22F3OS.C20H23O2S/c30-28(29-16-19-13-20(17-29)15-21(14-19)18-29)31-26-11-12-27(25-10-2-1-9-24(25)26)32-22-5-3-6-23(32)8-4-7-22;1-24-14-15-25-16-17-26-22-12-13-23(21-11-3-2-10-20(21)22)27-18-6-4-7-19(27)9-5-8-18;1-23(2,3)22(24)25-20-14-15-21(19-13-5-4-12-18(19)20)26-16-8-6-9-17(26)11-7-10-16;1-15(2)22(23)24-20-13-14-21(19-12-4-3-11-18(19)20)25-16-7-5-8-17(25)10-6-9-16;21-20(22,23)13-24-18-11-12-19(17-10-2-1-9-16(17)18)25-14-5-3-6-15(25)8-4-7-14;1-14(21)22-19-12-13-20(18-11-3-2-10-17(18)19)23-15-6-4-7-16(23)9-5-8-15/h1-2,9-12,19-23H,3-8,13-18H2;2-3,10-13,18-19H,4-9,14-17H2,1H3;4-5,12-17H,6-11H2,1-3H3;3-4,11-17H,5-10H2,1-2H3;1-2,9-12,14-15H,3-8,13H2;2-3,10-13,15-16H,4-9H2,1H3/q6*+1
InChIKeyGQXPELKSSIQFFB-UHFFFAOYSA-N
XLogP34.07
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002255.23
LogP ≤ 534.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 9-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] acetate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] adamantane-1-carboxylate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2,2-dimethylpropanoate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2-methylpropanoate;9-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane 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
[1,1,1,3,3-Pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate
CID 154615080

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] acetate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] adamantane-1-carboxylate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2,2-dimethylpropanoate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2-methylpropanoate;9-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane?
The IUPAC name of 9-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] acetate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] adamantane-1-carboxylate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2,2-dimethylpropanoate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2-methylpropanoate;9-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane (CID 158338909) is 9-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] acetate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] adamantane-1-carboxylate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2,2-dimethylpropanoate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2-methylpropanoate;9-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] acetate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] adamantane-1-carboxylate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2,2-dimethylpropanoate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2-methylpropanoate;9-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane?
The canonical SMILES for 9-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] acetate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] adamantane-1-carboxylate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2,2-dimethylpropanoate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2-methylpropanoate;9-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane is CC(=O)Oc1ccc([S+]2C3CCCC2CCC3)c2ccccc12.CC(C)(C)C(=O)Oc1ccc([S+]2C3CCCC2CCC3)c2ccccc12.CC(C)C(=O)Oc1ccc([S+]2C3CCCC2CCC3)c2ccccc12.COCCOCCOc1ccc([S+]2C3CCCC2CCC3)c2ccccc12.FC(F)(F)COc1ccc([S+]2C3CCCC2CCC3)c2ccccc12.O=C(Oc1ccc([S+]2C3CCCC2CCC3)c2ccccc12)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 9-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] acetate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] adamantane-1-carboxylate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2,2-dimethylpropanoate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2-methylpropanoate;9-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane?
The InChIKey is GQXPELKSSIQFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35O2S.C23H31O3S.C23H29O2S.C22H27O2S.C20H22F3OS.C20H23O2S/c30-28(29-16-19-13-20(17-29)15-21(14-19)18-29)31-26-11-12-27(25-10-2-1-9-24(25)26)32-22-5-3-6-23(32)8-4-7-22;1-24-14-15-25-16-17-26-22-12-13-23(21-11-3-2-10-20(21)22)27-18-6-4-7-19(27)9-5-8-18;1-23(2,3)22(24)25-20-14-15-21(19-13-5-4-12-18(19)20)26-16-8-6-9-17(26)11-7-10-16;1-15(2)22(23)24-20-13-14-21(19-12-4-3-11-18(19)20)25-16-7-5-8-17(25)10-6-9-16;21-20(22,23)13-24-18-11-12-19(17-10-2-1-9-16(17)18)25-14-5-3-6-15(25)8-4-7-14;1-14(21)22-19-12-13-20(18-11-3-2-10-17(18)19)23-15-6-4-7-16(23)9-5-8-15/h1-2,9-12,19-23H,3-8,13-18H2;2-3,10-13,18-19H,4-9,14-17H2,1H3;4-5,12-17H,6-11H2,1-3H3;3-4,11-17H,5-10H2,1-2H3;1-2,9-12,14-15H,3-8,13H2;2-3,10-13,15-16H,4-9H2,1H3/q6*+1.
What are the key properties of 9-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] acetate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] adamantane-1-carboxylate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2,2-dimethylpropanoate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2-methylpropanoate;9-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane?
9-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] acetate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] adamantane-1-carboxylate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2,2-dimethylpropanoate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2-methylpropanoate;9-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane has a molecular weight of 2255.23 g/mol, XLogP of 34.07, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] acetate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] adamantane-1-carboxylate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2,2-dimethylpropanoate;[4-(9-thioniabicyclo[3.3.1]nonan-9-yl)naphthalen-1-yl] 2-methylpropanoate;9-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-9-thioniabicyclo[3.3.1]nonane is sourced from PubChem (CID 158338909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).