1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-4-yl)-diphenylsulfanium

C29H17F9O5S2 — CID 23054240

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-4-yl)-diphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=c1c2ccccc2oc2c([S+](c3ccccc3)c3ccccc3)cccc12
InChIInChI=1S/C25H17O2S.C4HF9O3S/c26-24-20-14-7-8-16-22(20)27-25-21(24)15-9-17-23(25)28(18-10-3-1-4-11-18)19-12-5-2-6-13-19;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-17H;(H,14,15,16)/q+1;/p-1
InChIKeyOTQUYRWQDVMCTJ-UHFFFAOYSA-M
MW680.57 g/mol
LogP8.00
Rot. Bonds6

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-4-yl)-diphenylsulfanium

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-4-yl)-diphenylsulfanium (PubChem CID 23054240) has the molecular formula C29H17F9O5S2 and a molecular weight of 680.57 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-4-yl)-diphenylsulfanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-4-yl)-diphenylsulfanium
PubChem CID23054240
Molecular FormulaC29H17F9O5S2
Molecular Weight680.57 g/mol
Exact Mass680.04
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-4-yl)-diphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=c1c2ccccc2oc2c([S+](c3ccccc3)c3ccccc3)cccc12
InChIInChI=1S/C25H17O2S.C4HF9O3S/c26-24-20-14-7-8-16-22(20)27-25-21(24)15-9-17-23(25)28(18-10-3-1-4-11-18)19-12-5-2-6-13-19;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-17H;(H,14,15,16)/q+1;/p-1
InChIKeyOTQUYRWQDVMCTJ-UHFFFAOYSA-M
XLogP8.00
TPSA87.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.57
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-4-yl)-diphenylsulfanium?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-4-yl)-diphenylsulfanium (CID 23054240) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-4-yl)-diphenylsulfanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-4-yl)-diphenylsulfanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-4-yl)-diphenylsulfanium is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=c1c2ccccc2oc2c([S+](c3ccccc3)c3ccccc3)cccc12.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-4-yl)-diphenylsulfanium?
The InChIKey is OTQUYRWQDVMCTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H17O2S.C4HF9O3S/c26-24-20-14-7-8-16-22(20)27-25-21(24)15-9-17-23(25)28(18-10-3-1-4-11-18)19-12-5-2-6-13-19;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-17H;(H,14,15,16)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-4-yl)-diphenylsulfanium?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-4-yl)-diphenylsulfanium has a molecular weight of 680.57 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(9-oxoxanthen-4-yl)-diphenylsulfanium is sourced from PubChem (CID 23054240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).