2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium

C34H34F5O7S2+ — CID 87180675

IUPAC2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H19F5O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(18,19)12(16(20,21)29(24,25)26)28-11(22)7-27-13(23)14-4-8-1-9(5-14)3-10(2-8)6-14/h1-15H;8-10,12H,1-7H2,(H,24,25,26)/q+1;
InChIKeyORECTGUYEGZHPS-UHFFFAOYSA-N
MW713.76 g/mol
LogP7.48
Rot. Bonds9

About 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium

2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium (PubChem CID 87180675) has the molecular formula C34H34F5O7S2+ and a molecular weight of 713.76 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium.

Molecular Properties

Compound Name2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium
PubChem CID87180675
Molecular FormulaC34H34F5O7S2+
Molecular Weight713.76 g/mol
Exact Mass713.17
IUPAC Name2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H19F5O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(18,19)12(16(20,21)29(24,25)26)28-11(22)7-27-13(23)14-4-8-1-9(5-14)3-10(2-8)6-14/h1-15H;8-10,12H,1-7H2,(H,24,25,26)/q+1;
InChIKeyORECTGUYEGZHPS-UHFFFAOYSA-N
XLogP7.48
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.76
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

CID 163297694
CID 163297694
CID 25229891
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CID 44224732
CID 44224732
CID 58112884
CID 58112884
CID 68178538
CID 68178538
CID 86632755
CID 86632755
CID 86632757
CID 86632757
CID 86639512
CID 86639512
CID 86644255
CID 86644255
CID 86644257
CID 86644257
CID 86652132
CID 86652132
CID 86673633
CID 86673633

Frequently Asked Questions

What is the IUPAC name of 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium?
The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium (CID 87180675) is 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium.
What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium?
The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium?
The InChIKey is ORECTGUYEGZHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C16H19F5O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(18,19)12(16(20,21)29(24,25)26)28-11(22)7-27-13(23)14-4-8-1-9(5-14)3-10(2-8)6-14/h1-15H;8-10,12H,1-7H2,(H,24,25,26)/q+1;.
What are the key properties of 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium?
2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium has a molecular weight of 713.76 g/mol, XLogP of 7.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;triphenylsulfanium is sourced from PubChem (CID 87180675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).