2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium

C138H146F20O20S8 — CID 157437181

IUPAC2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium
SMILESCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CC(C)(C)c1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H39S.C22H23S.2C18H15S.C14H17F5O5S.2C14H15F5O5S.C8H11F5O5S/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;2*1-12(2,3)9-6-4-8(5-7-9)10(20)24-11(13(15,16)17)14(18,19)25(21,22)23;1-6(2,3)5(14)18-4(7(9,10)11)8(12,13)19(15,16)17/h10-21H,1-9H3;4-17H,1-3H3;2*1-15H;7-10H,1-6H2,(H,21,22,23);2*4-7,11H,1-3H3,(H,21,22,23);4H,1-3H3,(H,15,16,17)/q4*+1;;;;/p-4
InChIKeyBRFZXHVTLLICOP-UHFFFAOYSA-J
MW2761.16 g/mol
LogP35.20
Rot. Bonds27

About 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium

2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium (PubChem CID 157437181) has the molecular formula C138H146F20O20S8 and a molecular weight of 2761.16 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium
PubChem CID157437181
Molecular FormulaC138H146F20O20S8
Molecular Weight2761.16 g/mol
Exact Mass2758.79
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium
SMILESCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CC(C)(C)c1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H39S.C22H23S.2C18H15S.C14H17F5O5S.2C14H15F5O5S.C8H11F5O5S/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;2*1-12(2,3)9-6-4-8(5-7-9)10(20)24-11(13(15,16)17)14(18,19)25(21,22)23;1-6(2,3)5(14)18-4(7(9,10)11)8(12,13)19(15,16)17/h10-21H,1-9H3;4-17H,1-3H3;2*1-15H;7-10H,1-6H2,(H,21,22,23);2*4-7,11H,1-3H3,(H,21,22,23);4H,1-3H3,(H,15,16,17)/q4*+1;;;;/p-4
InChIKeyBRFZXHVTLLICOP-UHFFFAOYSA-J
XLogP35.20
TPSA334.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002761.16
LogP ≤ 535.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium with MolForge

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Launch Full Analysis

Related Compounds

[1-(1-Adamantyl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 17411913
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-benzoyloxypropane-1-sulfonate
CID 23118490
1,1,3,3,3-Pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate;triphenylsulfanium
CID 23149371
[2,2-Difluoro-2-[(4-methylphenyl)-diphenylmethyl]sulfonylethyl] 4-phenylbenzoate
CID 68234011
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-(4-vinyl-benzoyloxy)-propane-1-sulfonate
CID 86639514
Triphenylsulfonium 1,1-difluoro-2-(4-vinyl-benzoyloxy)-ethane-1-sulfonate
CID 86640944
[1,1,1,3,3-Pentafluoro-3-(triphenyl-lambda4-sulfanyl)oxysulfonylpropan-2-yl] benzoate
CID 87083605
[2,2-Difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylethyl] 4-ethenylbenzoate
CID 87118529
1,1,3,3,3-Pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;triphenylsulfanium
CID 87123800
(4-Tert-butylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate
CID 87123924
2-Benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium
CID 87124121
[1-[(4-Tert-butylphenyl)-diphenyl-lambda4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] naphthalene-2-carboxylate
CID 87181284

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium (CID 157437181) is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium is CC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CC(C)(C)c1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1.CC(C)(C)c1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1.CC(C)(C)c1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium?
The InChIKey is BRFZXHVTLLICOP-UHFFFAOYSA-J. The full InChI is InChI=1S/C30H39S.C22H23S.2C18H15S.C14H17F5O5S.2C14H15F5O5S.C8H11F5O5S/c1-28(2,3)22-10-16-25(17-11-22)31(26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;2*1-12(2,3)9-6-4-8(5-7-9)10(20)24-11(13(15,16)17)14(18,19)25(21,22)23;1-6(2,3)5(14)18-4(7(9,10)11)8(12,13)19(15,16)17/h10-21H,1-9H3;4-17H,1-3H3;2*1-15H;7-10H,1-6H2,(H,21,22,23);2*4-7,11H,1-3H3,(H,21,22,23);4H,1-3H3,(H,15,16,17)/q4*+1;;;;/p-4.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium?
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium has a molecular weight of 2761.16 g/mol, XLogP of 35.20, 27 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate);(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium is sourced from PubChem (CID 157437181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).