2,2,3,3,4,4,4-heptafluorobutanoate;bis((4-methoxyphenyl)-diphenylsulfanium);2,3,4,5-tetrafluorobenzoate

C49H35F11O6S2 — CID 159706129

IUPAC2,2,3,3,4,4,4-heptafluorobutanoate;bis((4-methoxyphenyl)-diphenylsulfanium);2,3,4,5-tetrafluorobenzoate
SMILESCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])c1cc(F)c(F)c(F)c1F
InChIInChI=1S/2C19H17OS.C7H2F4O2.C4HF7O2/c2*1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;8-3-1-2(7(12)13)4(9)6(11)5(3)10;5-2(6,1(12)13)3(7,8)4(9,10)11/h2*2-15H,1H3;1H,(H,12,13);(H,12,13)/q2*+1;;/p-2
InChIKeyMYFUSJQFTGFHJF-UHFFFAOYSA-L
MW992.92 g/mol
LogP10.76
Rot. Bonds11

About 2,2,3,3,4,4,4-heptafluorobutanoate;bis((4-methoxyphenyl)-diphenylsulfanium);2,3,4,5-tetrafluorobenzoate

2,2,3,3,4,4,4-heptafluorobutanoate;bis((4-methoxyphenyl)-diphenylsulfanium);2,3,4,5-tetrafluorobenzoate (PubChem CID 159706129) has the molecular formula C49H35F11O6S2 and a molecular weight of 992.92 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutanoate;bis((4-methoxyphenyl)-diphenylsulfanium);2,3,4,5-tetrafluorobenzoate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutanoate;bis((4-methoxyphenyl)-diphenylsulfanium);2,3,4,5-tetrafluorobenzoate
PubChem CID159706129
Molecular FormulaC49H35F11O6S2
Molecular Weight992.92 g/mol
Exact Mass992.17
IUPAC Name2,2,3,3,4,4,4-heptafluorobutanoate;bis((4-methoxyphenyl)-diphenylsulfanium);2,3,4,5-tetrafluorobenzoate
SMILESCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])c1cc(F)c(F)c(F)c1F
InChIInChI=1S/2C19H17OS.C7H2F4O2.C4HF7O2/c2*1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;8-3-1-2(7(12)13)4(9)6(11)5(3)10;5-2(6,1(12)13)3(7,8)4(9,10)11/h2*2-15H,1H3;1H,(H,12,13);(H,12,13)/q2*+1;;/p-2
InChIKeyMYFUSJQFTGFHJF-UHFFFAOYSA-L
XLogP10.76
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.92
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 172778932
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2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate;triphenylsulfanium
CID 22345006
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium)
CID 87756710
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-methoxyphenyl)-diphenylsulfanium
CID 22023849
sodium 2,3,4,5-tetrafluorobenzoate
CID 23675288
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis((4-methoxyphenyl)-diphenylsulfanium)
CID 173331709
2-fluorobenzoate;triphenylsulfanium
CID 22345030
bis(bis[4-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxyphenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate
CID 87388244
3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium
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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutanoate;bis((4-methoxyphenyl)-diphenylsulfanium);2,3,4,5-tetrafluorobenzoate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutanoate;bis((4-methoxyphenyl)-diphenylsulfanium);2,3,4,5-tetrafluorobenzoate (CID 159706129) is 2,2,3,3,4,4,4-heptafluorobutanoate;bis((4-methoxyphenyl)-diphenylsulfanium);2,3,4,5-tetrafluorobenzoate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutanoate;bis((4-methoxyphenyl)-diphenylsulfanium);2,3,4,5-tetrafluorobenzoate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutanoate;bis((4-methoxyphenyl)-diphenylsulfanium);2,3,4,5-tetrafluorobenzoate is COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])C(F)(F)C(F)(F)C(F)(F)F.O=C([O-])c1cc(F)c(F)c(F)c1F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutanoate;bis((4-methoxyphenyl)-diphenylsulfanium);2,3,4,5-tetrafluorobenzoate?
The InChIKey is MYFUSJQFTGFHJF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H17OS.C7H2F4O2.C4HF7O2/c2*1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;8-3-1-2(7(12)13)4(9)6(11)5(3)10;5-2(6,1(12)13)3(7,8)4(9,10)11/h2*2-15H,1H3;1H,(H,12,13);(H,12,13)/q2*+1;;/p-2.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutanoate;bis((4-methoxyphenyl)-diphenylsulfanium);2,3,4,5-tetrafluorobenzoate?
2,2,3,3,4,4,4-heptafluorobutanoate;bis((4-methoxyphenyl)-diphenylsulfanium);2,3,4,5-tetrafluorobenzoate has a molecular weight of 992.92 g/mol, XLogP of 10.76, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutanoate;bis((4-methoxyphenyl)-diphenylsulfanium);2,3,4,5-tetrafluorobenzoate is sourced from PubChem (CID 159706129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).