2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate

C47H50F4O9S2 — CID 86712474

IUPAC2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;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-].Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC(C)(C)c1ccccc1
InChIInChI=1S/C31H29O3S.C16H22F4O6S/c1-21-18-24(35-27-16-10-8-14-25(27)26-15-9-11-17-28(26)35)19-22(2)30(21)33-20-29(32)34-31(3,4)23-12-6-5-7-13-23;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/h5-19H,20H2,1-4H3;9-11,22H,2-8H2,1H3,(H,23,24,25)/q+1;/p-1
InChIKeyPJXZFXJSTZYPAZ-UHFFFAOYSA-M
MW899.03 g/mol
LogP10.62
Rot. Bonds12

About 2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate

2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate (PubChem CID 86712474) has the molecular formula C47H50F4O9S2 and a molecular weight of 899.03 g/mol. Its IUPAC name is 2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate.

Molecular Properties

Compound Name2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate
PubChem CID86712474
Molecular FormulaC47H50F4O9S2
Molecular Weight899.03 g/mol
Exact Mass898.28
IUPAC Name2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;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-].Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC(C)(C)c1ccccc1
InChIInChI=1S/C31H29O3S.C16H22F4O6S/c1-21-18-24(35-27-16-10-8-14-25(27)26-15-9-11-17-28(26)35)19-22(2)30(21)33-20-29(32)34-31(3,4)23-12-6-5-7-13-23;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/h5-19H,20H2,1-4H3;9-11,22H,2-8H2,1H3,(H,23,24,25)/q+1;/p-1
InChIKeyPJXZFXJSTZYPAZ-UHFFFAOYSA-M
XLogP10.62
TPSA139.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.03
LogP ≤ 510.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate?
The IUPAC name of 2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate (CID 86712474) is 2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate.
What is the SMILES notation for 2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate?
The canonical SMILES for 2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;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-].Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC(C)(C)c1ccccc1.
What is the InChIKey of 2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate?
The InChIKey is PJXZFXJSTZYPAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H29O3S.C16H22F4O6S/c1-21-18-24(35-27-16-10-8-14-25(27)26-15-9-11-17-28(26)35)19-22(2)30(21)33-20-29(32)34-31(3,4)23-12-6-5-7-13-23;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/h5-19H,20H2,1-4H3;9-11,22H,2-8H2,1H3,(H,23,24,25)/q+1;/p-1.
What are the key properties of 2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate?
2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate has a molecular weight of 899.03 g/mol, XLogP of 10.62, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate is sourced from PubChem (CID 86712474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).