2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium

C39H43F5O7S2 — CID 158374948

IUPAC2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC1(C)C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H29F5O7S.C18H15S/c1-5-17(2,3)15(27)33-18(4)12-6-11-7-13(18)10-19(8-11,9-12)16(28)32-14(20(22,23)24)21(25,26)34(29,30)31;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h11-14H,5-10H2,1-4H3,(H,29,30,31);1-15H/q;+1/p-1
InChIKeyGVBNULHYSBDTNL-UHFFFAOYSA-M
MW782.89 g/mol
LogP8.94
Rot. Bonds10

About 2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium

2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium (PubChem CID 158374948) has the molecular formula C39H43F5O7S2 and a molecular weight of 782.89 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
PubChem CID158374948
Molecular FormulaC39H43F5O7S2
Molecular Weight782.89 g/mol
Exact Mass782.24
IUPAC Name2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC1(C)C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H29F5O7S.C18H15S/c1-5-17(2,3)15(27)33-18(4)12-6-11-7-13(18)10-19(8-11,9-12)16(28)32-14(20(22,23)24)21(25,26)34(29,30)31;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h11-14H,5-10H2,1-4H3,(H,29,30,31);1-15H/q;+1/p-1
InChIKeyGVBNULHYSBDTNL-UHFFFAOYSA-M
XLogP8.94
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.89
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium (CID 158374948) is 2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium is CCC(C)(C)C(=O)OC1(C)C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium?
The InChIKey is GVBNULHYSBDTNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H29F5O7S.C18H15S/c1-5-17(2,3)15(27)33-18(4)12-6-11-7-13(18)10-19(8-11,9-12)16(28)32-14(20(22,23)24)21(25,26)34(29,30)31;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h11-14H,5-10H2,1-4H3,(H,29,30,31);1-15H/q;+1/p-1.
What are the key properties of 2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium?
2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium has a molecular weight of 782.89 g/mol, XLogP of 8.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylbutanoyloxy)-4-methyladamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 158374948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).