5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate

C34H34F4O6S2 — CID 131732409

IUPAC5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate
SMILESCC(OC(=O)CC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)C(F)(F)S(=O)(=O)[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H13S.C16H22F4O6S/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-9(15(17,18)16(19,20)27(23,24)25)26-12(21)7-13-3-10-2-11(4-13)6-14(22,5-10)8-13/h1-13H;9-11,22H,2-8H2,1H3,(H,23,24,25)/q+1;/p-1
InChIKeyQWPGEJKWUMQIAL-UHFFFAOYSA-M
MW678.77 g/mol
LogP8.14
Rot. Bonds7

About 5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate

5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate (PubChem CID 131732409) has the molecular formula C34H34F4O6S2 and a molecular weight of 678.77 g/mol. Its IUPAC name is 5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate.

Molecular Properties

Compound Name5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate
PubChem CID131732409
Molecular FormulaC34H34F4O6S2
Molecular Weight678.77 g/mol
Exact Mass678.17
IUPAC Name5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate
SMILESCC(OC(=O)CC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)C(F)(F)S(=O)(=O)[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H13S.C16H22F4O6S/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-9(15(17,18)16(19,20)27(23,24)25)26-12(21)7-13-3-10-2-11(4-13)6-14(22,5-10)8-13/h1-13H;9-11,22H,2-8H2,1H3,(H,23,24,25)/q+1;/p-1
InChIKeyQWPGEJKWUMQIAL-UHFFFAOYSA-M
XLogP8.14
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.77
LogP ≤ 58.14
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate?
The IUPAC name of 5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate (CID 131732409) is 5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate.
What is the SMILES notation for 5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate?
The canonical SMILES for 5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate is CC(OC(=O)CC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)C(F)(F)S(=O)(=O)[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate?
The InChIKey is QWPGEJKWUMQIAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13S.C16H22F4O6S/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-9(15(17,18)16(19,20)27(23,24)25)26-12(21)7-13-3-10-2-11(4-13)6-14(22,5-10)8-13/h1-13H;9-11,22H,2-8H2,1H3,(H,23,24,25)/q+1;/p-1.
What are the key properties of 5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate?
5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate has a molecular weight of 678.77 g/mol, XLogP of 8.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate is sourced from PubChem (CID 131732409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).