2,2-dimethylbutanoic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium

C58H81F3O11S2 — CID 158037934

IUPAC2,2-dimethylbutanoic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H29F3O7S.C18H15S.C14H26O2.C6H12O2/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-4-6(2,3)5(7)8/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-15H;11H,6-10H2,1-5H3;4H2,1-3H3,(H,7,8)/q;+1;;/p-1
InChIKeyFHZKWKRCMOJFNO-UHFFFAOYSA-M
MW1075.40 g/mol
LogP13.55
Rot. Bonds16

About 2,2-dimethylbutanoic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium

2,2-dimethylbutanoic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 158037934) has the molecular formula C58H81F3O11S2 and a molecular weight of 1075.40 g/mol. Its IUPAC name is 2,2-dimethylbutanoic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Name2,2-dimethylbutanoic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID158037934
Molecular FormulaC58H81F3O11S2
Molecular Weight1075.40 g/mol
Exact Mass1074.52
IUPAC Name2,2-dimethylbutanoic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H29F3O7S.C18H15S.C14H26O2.C6H12O2/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-4-6(2,3)5(7)8/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-15H;11H,6-10H2,1-5H3;4H2,1-3H3,(H,7,8)/q;+1;;/p-1
InChIKeyFHZKWKRCMOJFNO-UHFFFAOYSA-M
XLogP13.55
TPSA173.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.40
LogP ≤ 513.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutanoic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of 2,2-dimethylbutanoic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 158037934) is 2,2-dimethylbutanoic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for 2,2-dimethylbutanoic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for 2,2-dimethylbutanoic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,2-dimethylbutanoic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is FHZKWKRCMOJFNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H15S.C14H26O2.C6H12O2/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-4-6(2,3)5(7)8/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-15H;11H,6-10H2,1-5H3;4H2,1-3H3,(H,7,8)/q;+1;;/p-1.
What are the key properties of 2,2-dimethylbutanoic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium?
2,2-dimethylbutanoic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1075.40 g/mol, XLogP of 13.55, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutanoic acid;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 158037934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).