1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(1,1-difluoroethylsulfonyl)piperidine;1-(2,2-difluoropropyl)naphthalene;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;1,1,1,3,3-pentafluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tetrakis(triphenylsulfanium);acetate — IUPAC name, SMILES, InChIKey & properties

Name: 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(1,1-difluoroethylsulfonyl)piperidine;1-(2,2-difluoropropyl)naphthalene;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;1,1,1,3,3-pentafluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tetrakis(triphenylsulfanium);acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(1,1-difluoroethylsulfonyl)piperidine;1-(2,2-difluoropropyl)naphthalene;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;1,1,1,3,3-pentafluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tetrakis(triphenylsulfanium);acetate

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(1,1-difluoroethylsulfonyl)piperidine;1-(2,2-difluoropropyl)naphthalene;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;1,1,1,3,3-pentafluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tetrakis(triphenylsulfanium);acetate (PubChem CID 158553638) has the molecular formula C140H143F14NO11S6+4 and a molecular weight of 2474.05 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(1,1-difluoroethylsulfonyl)piperidine;1-(2,2-difluoropropyl)naphthalene;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;1,1,1,3,3-pentafluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tetrakis(triphenylsulfanium);acetate.

Molecular Properties

Compound Name	1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(1,1-difluoroethylsulfonyl)piperidine;1-(2,2-difluoropropyl)naphthalene;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;1,1,1,3,3-pentafluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tetrakis(triphenylsulfanium);acetate
PubChem CID	158553638
Molecular Formula	C140H143F14NO11S6+4
Molecular Weight	2474.05 g/mol
Exact Mass	2471.87
IUPAC Name	1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(1,1-difluoroethylsulfonyl)piperidine;1-(2,2-difluoropropyl)naphthalene;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;1,1,1,3,3-pentafluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tetrakis(triphenylsulfanium);acetate
SMILES	CC(=O)[O-].CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(F)(F)C(OC(=O)C1C2CC3OC(=O)C1C3C2)C(F)(F)F.CC(F)(F)Cc1cccc2ccccc12.CC(F)(F)S(=O)(=O)N1CCCCC1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChI	InChI=1S/C18H23OS.4C18H15S.C15H19F5O2.C13H13F5O4.C13H12F2.C7H13F2NO2S.C2H4O2/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;41-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;1-12(14,15)11(13(16,17)18)22-9(19)7-4-2-5-6(3-4)21-10(20)8(5)7;1-13(14,15)9-11-7-4-6-10-5-2-3-8-12(10)11;1-7(8,9)13(11,12)10-5-3-2-4-6-10;1-2(3)4/h4-5,8-11H,2-3,6-7,12-14H2,1H3;41-15H;8-11H,2-7H2,1H3;4-8,11H,2-3H2,1H3;2-8H,9H2,1H3;2-6H2,1H3;1H3,(H,3,4)/q5*+1;;;;;/p-1
InChIKey	AZKWCUFJCKEVMS-UHFFFAOYSA-M
XLogP	34.77
TPSA	165.64 Å²
H-Bond Donors
H-Bond Acceptors	11
Rotatable Bonds	27
Heavy Atoms	172
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2474.05
LogP ≤ 5	34.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Analyze 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(1,1-difluoroethylsulfonyl)piperidine;1-(2,2-difluoropropyl)naphthalene;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;1,1,1,3,3-pentafluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tetrakis(triphenylsulfanium);acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(1,1-difluoroethylsulfonyl)piperidine;1-(2,2-difluoropropyl)naphthalene;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;1,1,1,3,3-pentafluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tetrakis(triphenylsulfanium);acetate?

The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(1,1-difluoroethylsulfonyl)piperidine;1-(2,2-difluoropropyl)naphthalene;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;1,1,1,3,3-pentafluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tetrakis(triphenylsulfanium);acetate (CID 158553638) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(1,1-difluoroethylsulfonyl)piperidine;1-(2,2-difluoropropyl)naphthalene;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;1,1,1,3,3-pentafluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tetrakis(triphenylsulfanium);acetate.

What is the SMILES notation for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(1,1-difluoroethylsulfonyl)piperidine;1-(2,2-difluoropropyl)naphthalene;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;1,1,1,3,3-pentafluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tetrakis(triphenylsulfanium);acetate?

The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(1,1-difluoroethylsulfonyl)piperidine;1-(2,2-difluoropropyl)naphthalene;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;1,1,1,3,3-pentafluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tetrakis(triphenylsulfanium);acetate is CC(=O)[O-].CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(F)(F)C(OC(=O)C1C2CC3OC(=O)C1C3C2)C(F)(F)F.CC(F)(F)Cc1cccc2ccccc12.CC(F)(F)S(=O)(=O)N1CCCCC1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(1,1-difluoroethylsulfonyl)piperidine;1-(2,2-difluoropropyl)naphthalene;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;1,1,1,3,3-pentafluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tetrakis(triphenylsulfanium);acetate?

The InChIKey is AZKWCUFJCKEVMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23OS.4C18H15S.C15H19F5O2.C13H13F5O4.C13H12F2.C7H13F2NO2S.C2H4O2/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;1-12(14,15)11(13(16,17)18)22-9(19)7-4-2-5-6(3-4)21-10(20)8(5)7;1-13(14,15)9-11-7-4-6-10-5-2-3-8-12(10)11;1-7(8,9)13(11,12)10-5-3-2-4-6-10;1-2(3)4/h4-5,8-11H,2-3,6-7,12-14H2,1H3;4*1-15H;8-11H,2-7H2,1H3;4-8,11H,2-3H2,1H3;2-8H,9H2,1H3;2-6H2,1H3;1H3,(H,3,4)/q5*+1;;;;;/p-1.

What are the key properties of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(1,1-difluoroethylsulfonyl)piperidine;1-(2,2-difluoropropyl)naphthalene;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;1,1,1,3,3-pentafluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tetrakis(triphenylsulfanium);acetate?

Where does this data come from?

All data for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(1,1-difluoroethylsulfonyl)piperidine;1-(2,2-difluoropropyl)naphthalene;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;1,1,1,3,3-pentafluorobutan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tetrakis(triphenylsulfanium);acetate is sourced from PubChem (CID 158553638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).