tris(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium

C74H97F9O19S6 — CID 159923093

IUPACtris(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
SMILESCCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].COCCOc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.Oc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C17H21O2S.C16H16F3OS.C14H14OS.3C9H16F2O5S/c1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;3*1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h2-3,6-9H,4-5,10-13H2,1H3;1-2,5-8H,3-4,9-11H2;1-2,5-8H,3-4,9-10H2;3*6H,5H2,1-4H3,(H,13,14,15)/q2*+1;;;;/p-2
InChIKeyNYQWQTDVJJGMFK-UHFFFAOYSA-L
MW1653.95 g/mol
LogP15.98
Rot. Bonds24

About tris(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium

tris(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium (PubChem CID 159923093) has the molecular formula C74H97F9O19S6 and a molecular weight of 1653.95 g/mol. Its IUPAC name is tris(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium.

Molecular Properties

Compound Nametris(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
PubChem CID159923093
Molecular FormulaC74H97F9O19S6
Molecular Weight1653.95 g/mol
Exact Mass1652.48
IUPAC Nametris(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
SMILESCCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].COCCOc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.Oc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C17H21O2S.C16H16F3OS.C14H14OS.3C9H16F2O5S/c1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;3*1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h2-3,6-9H,4-5,10-13H2,1H3;1-2,5-8H,3-4,9-11H2;1-2,5-8H,3-4,9-10H2;3*6H,5H2,1-4H3,(H,13,14,15)/q2*+1;;;;/p-2
InChIKeyNYQWQTDVJJGMFK-UHFFFAOYSA-L
XLogP15.98
TPSA298.42 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001653.95
LogP ≤ 515.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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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
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(3,7,12-trioxocholanoyloxy)-1-propanesulfonate
CID 86664298
[2-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium-2-yl]phenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 87118736
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
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

Frequently Asked Questions

What is the IUPAC name of tris(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
The IUPAC name of tris(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium (CID 159923093) is tris(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium.
What is the SMILES notation for tris(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
The canonical SMILES for tris(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium is CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].COCCOc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.Oc1ccc([S+]2CCCC2)c2ccccc12.
What is the InChIKey of tris(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
The InChIKey is NYQWQTDVJJGMFK-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H21O2S.C16H16F3OS.C14H14OS.3C9H16F2O5S/c1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;3*1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h2-3,6-9H,4-5,10-13H2,1H3;1-2,5-8H,3-4,9-11H2;1-2,5-8H,3-4,9-10H2;3*6H,5H2,1-4H3,(H,13,14,15)/q2*+1;;;;/p-2.
What are the key properties of tris(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
tris(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium has a molecular weight of 1653.95 g/mol, XLogP of 15.98, 24 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium is sourced from PubChem (CID 159923093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).