2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioate;bis(triphenylsulfanium)

C44H30F12O4S2 — CID 87756366

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioate;bis(triphenylsulfanium)
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C8H2F12O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-3(10,1(21)22)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2(23)24/h2*1-15H;(H,21,22)(H,23,24)/q2*+1;/p-2
InChIKeyQBLBMGUVZYKZMH-UHFFFAOYSA-L
MW914.83 g/mol
LogP9.86
Rot. Bonds13

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioate;bis(triphenylsulfanium)

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioate;bis(triphenylsulfanium) (PubChem CID 87756366) has the molecular formula C44H30F12O4S2 and a molecular weight of 914.83 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioate;bis(triphenylsulfanium).

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioate;bis(triphenylsulfanium)
PubChem CID87756366
Molecular FormulaC44H30F12O4S2
Molecular Weight914.83 g/mol
Exact Mass914.14
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioate;bis(triphenylsulfanium)
SMILESO=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C8H2F12O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-3(10,1(21)22)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2(23)24/h2*1-15H;(H,21,22)(H,23,24)/q2*+1;/p-2
InChIKeyQBLBMGUVZYKZMH-UHFFFAOYSA-L
XLogP9.86
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.83
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioate;bis(triphenylsulfanium)?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioate;bis(triphenylsulfanium) (CID 87756366) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioate;bis(triphenylsulfanium).
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioate;bis(triphenylsulfanium)?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioate;bis(triphenylsulfanium) is O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioate;bis(triphenylsulfanium)?
The InChIKey is QBLBMGUVZYKZMH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15S.C8H2F12O4/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;9-3(10,1(21)22)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2(23)24/h2*1-15H;(H,21,22)(H,23,24)/q2*+1;/p-2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioate;bis(triphenylsulfanium)?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioate;bis(triphenylsulfanium) has a molecular weight of 914.83 g/mol, XLogP of 9.86, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioate;bis(triphenylsulfanium) is sourced from PubChem (CID 87756366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).