2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(4-tert-butylphenyl)-diphenylsulfanium

C38H42F5O7S2+ — CID 87181019

IUPAC2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(4-tert-butylphenyl)-diphenylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C22H23S.C16H19F5O7S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;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/h4-17H,1-3H3;8-10,12H,1-7H2,(H,24,25,26)/q+1;
InChIKeyWAROYBXOUMZVCK-UHFFFAOYSA-N
MW769.87 g/mol
LogP8.78
Rot. Bonds9

About 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(4-tert-butylphenyl)-diphenylsulfanium

2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(4-tert-butylphenyl)-diphenylsulfanium (PubChem CID 87181019) has the molecular formula C38H42F5O7S2+ and a molecular weight of 769.87 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(4-tert-butylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(4-tert-butylphenyl)-diphenylsulfanium
PubChem CID87181019
Molecular FormulaC38H42F5O7S2+
Molecular Weight769.87 g/mol
Exact Mass769.23
IUPAC Name2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(4-tert-butylphenyl)-diphenylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C22H23S.C16H19F5O7S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;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/h4-17H,1-3H3;8-10,12H,1-7H2,(H,24,25,26)/q+1;
InChIKeyWAROYBXOUMZVCK-UHFFFAOYSA-N
XLogP8.78
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.87
LogP ≤ 58.78
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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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;(4-tert-butylphenyl)-diphenylsulfanium?
The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(4-tert-butylphenyl)-diphenylsulfanium (CID 87181019) is 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(4-tert-butylphenyl)-diphenylsulfanium.
What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(4-tert-butylphenyl)-diphenylsulfanium?
The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(4-tert-butylphenyl)-diphenylsulfanium is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(4-tert-butylphenyl)-diphenylsulfanium?
The InChIKey is WAROYBXOUMZVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23S.C16H19F5O7S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;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/h4-17H,1-3H3;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;(4-tert-butylphenyl)-diphenylsulfanium?
2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;(4-tert-butylphenyl)-diphenylsulfanium has a molecular weight of 769.87 g/mol, XLogP of 8.78, 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;(4-tert-butylphenyl)-diphenylsulfanium is sourced from PubChem (CID 87181019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).