diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C33H17F17O4S3 — CID 23054285

IUPACdiphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.S=c1c2ccccc2oc2ccc([S+](c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C25H17OS2.C8HF17O3S/c27-25-21-13-7-8-14-23(21)26-24-16-15-20(17-22(24)25)28(18-9-3-1-4-10-18)19-11-5-2-6-12-19;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h1-17H;(H,26,27,28)/q+1;/p-1
InChIKeyZRHPUYYRMBVANQ-UHFFFAOYSA-M
MW896.66 g/mol
LogP11.91
Rot. Bonds10

About diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 23054285) has the molecular formula C33H17F17O4S3 and a molecular weight of 896.66 g/mol. Its IUPAC name is diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Namediphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID23054285
Molecular FormulaC33H17F17O4S3
Molecular Weight896.66 g/mol
Exact Mass896.00
IUPAC Namediphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.S=c1c2ccccc2oc2ccc([S+](c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C25H17OS2.C8HF17O3S/c27-25-21-13-7-8-14-23(21)26-24-16-15-20(17-22(24)25)28(18-9-3-1-4-10-18)19-11-5-2-6-12-19;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h1-17H;(H,26,27,28)/q+1;/p-1
InChIKeyZRHPUYYRMBVANQ-UHFFFAOYSA-M
XLogP11.91
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.66
LogP ≤ 511.91
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 23054285) is diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.
What is the SMILES notation for diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.S=c1c2ccccc2oc2ccc([S+](c3ccccc3)c3ccccc3)cc12.
What is the InChIKey of diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is ZRHPUYYRMBVANQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H17OS2.C8HF17O3S/c27-25-21-13-7-8-14-23(21)26-24-16-15-20(17-22(24)25)28(18-9-3-1-4-10-18)19-11-5-2-6-12-19;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h1-17H;(H,26,27,28)/q+1;/p-1.
What are the key properties of diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 896.66 g/mol, XLogP of 11.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 23054285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).