tris(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium

C94H117F6O9S3+3 — CID 157331016

IUPACtris(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium
SMILESCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.COCCOc1ccc([S+]2CCCC2)c2ccccc12.Oc1ccc([S+]2CCCC2)c2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C17H21O2S.3C15H22F2O2.C14H14OS/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;3*1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13/h1-15H;2-3,6-9H,4-5,10-13H2,1H3;3*9-12H,3-8H2,1-2H3;1-2,5-8H,3-4,9-10H2/q2*+1;;;;/p+1
InChIKeyBFHCQZMYAUTXNS-UHFFFAOYSA-O
MW1601.15 g/mol
LogP23.10
Rot. Bonds18

About tris(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium

tris(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium (PubChem CID 157331016) has the molecular formula C94H117F6O9S3+3 and a molecular weight of 1601.15 g/mol. Its IUPAC name is tris(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium.

Molecular Properties

Compound Nametris(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium
PubChem CID157331016
Molecular FormulaC94H117F6O9S3+3
Molecular Weight1601.15 g/mol
Exact Mass1599.77
IUPAC Nametris(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium
SMILESCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.COCCOc1ccc([S+]2CCCC2)c2ccccc12.Oc1ccc([S+]2CCCC2)c2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C17H21O2S.3C15H22F2O2.C14H14OS/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;3*1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13/h1-15H;2-3,6-9H,4-5,10-13H2,1H3;3*9-12H,3-8H2,1-2H3;1-2,5-8H,3-4,9-10H2/q2*+1;;;;/p+1
InChIKeyBFHCQZMYAUTXNS-UHFFFAOYSA-O
XLogP23.10
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001601.15
LogP ≤ 523.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

4-Hydroxynaphthyl-1-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropanesulfonate
CID 86662326
4-(2-Methoxyethoxy)naphthalene 1-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropanesulfonate
CID 86662328
4-[2-(2-Methoxyethoxy)ethoxy]naphthalene 1-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropanesulfonate
CID 86662329
2-(2-(2-Methoxyethoxy)ethoxy)ethoxyl-naphthalene 1-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropanesulfonate
CID 86662331
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 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 tris(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium?
The IUPAC name of tris(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium (CID 157331016) is tris(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium.
What is the SMILES notation for tris(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium?
The canonical SMILES for tris(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium is CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.COCCOc1ccc([S+]2CCCC2)c2ccccc12.Oc1ccc([S+]2CCCC2)c2ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tris(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium?
The InChIKey is BFHCQZMYAUTXNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15S.C17H21O2S.3C15H22F2O2.C14H14OS/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;3*1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13/h1-15H;2-3,6-9H,4-5,10-13H2,1H3;3*9-12H,3-8H2,1-2H3;1-2,5-8H,3-4,9-10H2/q2*+1;;;;/p+1.
What are the key properties of tris(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium?
tris(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium has a molecular weight of 1601.15 g/mol, XLogP of 23.10, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium is sourced from PubChem (CID 157331016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).