1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,2,2-trifluoropropyl adamantane-1-carboxylate;triphenylsulfanium

C98H126F7O9S3+3 — CID 158313387

IUPAC1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,2,2-trifluoropropyl adamantane-1-carboxylate;triphenylsulfanium
SMILESCC(F)(F)C(F)OC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
InChIInChI=1S/C21H27OS.C18H15S.C17H25O2S.C14H19F3O2.2C14H20F2O2/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;1-13(16,17)11(15)19-12(18)14-5-8-2-9(6-14)4-10(3-8)7-14;2*1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h4-5,10-13,17H,1-3,6-9,14-16H2;1-15H;5-8,16H,9-12H2,1-4H3;8-11H,2-7H2,1H3;2*9-11H,2-8H2,1H3/q3*+1;;;
InChIKeyGNYLUOXRCYWKQH-UHFFFAOYSA-N
MW1677.26 g/mol
LogP24.09
Rot. Bonds19

About 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,2,2-trifluoropropyl adamantane-1-carboxylate;triphenylsulfanium

1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,2,2-trifluoropropyl adamantane-1-carboxylate;triphenylsulfanium (PubChem CID 158313387) has the molecular formula C98H126F7O9S3+3 and a molecular weight of 1677.26 g/mol. Its IUPAC name is 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,2,2-trifluoropropyl adamantane-1-carboxylate;triphenylsulfanium.

Molecular Properties

Compound Name1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,2,2-trifluoropropyl adamantane-1-carboxylate;triphenylsulfanium
PubChem CID158313387
Molecular FormulaC98H126F7O9S3+3
Molecular Weight1677.26 g/mol
Exact Mass1675.84
IUPAC Name1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,2,2-trifluoropropyl adamantane-1-carboxylate;triphenylsulfanium
SMILESCC(F)(F)C(F)OC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
InChIInChI=1S/C21H27OS.C18H15S.C17H25O2S.C14H19F3O2.2C14H20F2O2/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;1-13(16,17)11(15)19-12(18)14-5-8-2-9(6-14)4-10(3-8)7-14;2*1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h4-5,10-13,17H,1-3,6-9,14-16H2;1-15H;5-8,16H,9-12H2,1-4H3;8-11H,2-7H2,1H3;2*9-11H,2-8H2,1H3/q3*+1;;;
InChIKeyGNYLUOXRCYWKQH-UHFFFAOYSA-N
XLogP24.09
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001677.26
LogP ≤ 524.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,2,2-trifluoropropyl adamantane-1-carboxylate;triphenylsulfanium with MolForge

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Related Compounds

[2-Methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate
CID 18688734
1-[4-[4-[4-(4-Ethoxyphenyl)cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione
CID 59690932
4-[(1E,5E)-6-(4-carboxy-2-fluorophenyl)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-1,6-difluoro-5-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)hexa-1,5-dienyl]-3-fluorobenzoic acid
CID 70476642
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 86664293
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyloxy)-1-propanesulfonate
CID 86664295
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 2-benzoyloxy-1,1,3,3,3-pentafluoro-propane-1-sulfonate
CID 86664297
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(3,7,12-trioxocholanoyloxy)-1-propanesulfonate
CID 86664298
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-[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339676

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,2,2-trifluoropropyl adamantane-1-carboxylate;triphenylsulfanium?
The IUPAC name of 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,2,2-trifluoropropyl adamantane-1-carboxylate;triphenylsulfanium (CID 158313387) is 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,2,2-trifluoropropyl adamantane-1-carboxylate;triphenylsulfanium.
What is the SMILES notation for 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,2,2-trifluoropropyl adamantane-1-carboxylate;triphenylsulfanium?
The canonical SMILES for 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,2,2-trifluoropropyl adamantane-1-carboxylate;triphenylsulfanium is CC(F)(F)C(F)OC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.
What is the InChIKey of 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,2,2-trifluoropropyl adamantane-1-carboxylate;triphenylsulfanium?
The InChIKey is GNYLUOXRCYWKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27OS.C18H15S.C17H25O2S.C14H19F3O2.2C14H20F2O2/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13-5-7-14(8-6-13)15(18)16(17(2,3)4)20-11-9-19-10-12-20;1-13(16,17)11(15)19-12(18)14-5-8-2-9(6-14)4-10(3-8)7-14;2*1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14/h4-5,10-13,17H,1-3,6-9,14-16H2;1-15H;5-8,16H,9-12H2,1-4H3;8-11H,2-7H2,1H3;2*9-11H,2-8H2,1H3/q3*+1;;;.
What are the key properties of 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,2,2-trifluoropropyl adamantane-1-carboxylate;triphenylsulfanium?
1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,2,2-trifluoropropyl adamantane-1-carboxylate;triphenylsulfanium has a molecular weight of 1677.26 g/mol, XLogP of 24.09, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,2,2-trifluoropropyl adamantane-1-carboxylate;triphenylsulfanium is sourced from PubChem (CID 158313387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).