1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium

C36H35F5O7S2 — CID 86639512

IUPAC1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H21F5O7S.C18H15S/c1-9(2)12(24)30-16-6-10-3-11(7-16)5-15(4-10,8-16)14(25)29-13(17(19,20)21)18(22,23)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/h10-11,13H,1,3-8H2,2H3,(H,26,27,28);1-15H/q;+1/p-1
InChIKeyWGJCZDZZMRHZRA-UHFFFAOYSA-M
MW738.79 g/mol
LogP7.84
Rot. Bonds9

About 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium

1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium (PubChem CID 86639512) has the molecular formula C36H35F5O7S2 and a molecular weight of 738.79 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium
PubChem CID86639512
Molecular FormulaC36H35F5O7S2
Molecular Weight738.79 g/mol
Exact Mass738.17
IUPAC Name1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H21F5O7S.C18H15S/c1-9(2)12(24)30-16-6-10-3-11(7-16)5-15(4-10,8-16)14(25)29-13(17(19,20)21)18(22,23)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/h10-11,13H,1,3-8H2,2H3,(H,26,27,28);1-15H/q;+1/p-1
InChIKeyWGJCZDZZMRHZRA-UHFFFAOYSA-M
XLogP7.84
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.79
LogP ≤ 57.84
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium (CID 86639512) is 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium is C=C(C)C(=O)OC12CC3CC(C1)CC(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 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium?
The InChIKey is WGJCZDZZMRHZRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21F5O7S.C18H15S/c1-9(2)12(24)30-16-6-10-3-11(7-16)5-15(4-10,8-16)14(25)29-13(17(19,20)21)18(22,23)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/h10-11,13H,1,3-8H2,2H3,(H,26,27,28);1-15H/q;+1/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium?
1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium has a molecular weight of 738.79 g/mol, XLogP of 7.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 86639512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).