[diphenyl-(9-sulfanylidenexanthen-4-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C29H17F9O4S3 — CID 87537677

IUPAC[diphenyl-(9-sulfanylidenexanthen-4-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1cccc2c(=S)c3ccccc3oc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H17F9O4S3/c30-26(31,28(34,35)36)27(32,33)29(37,38)45(39,40)42-44(18-10-3-1-4-11-18,19-12-5-2-6-13-19)23-17-9-15-21-24(23)41-22-16-8-7-14-20(22)25(21)43/h1-17H
InChIKeyZNWKHAHONDIOHM-UHFFFAOYSA-N
MW696.63 g/mol
LogP10.28
Rot. Bonds8

About [diphenyl-(9-sulfanylidenexanthen-4-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[diphenyl-(9-sulfanylidenexanthen-4-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87537677) has the molecular formula C29H17F9O4S3 and a molecular weight of 696.63 g/mol. Its IUPAC name is [diphenyl-(9-sulfanylidenexanthen-4-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[diphenyl-(9-sulfanylidenexanthen-4-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87537677
Molecular FormulaC29H17F9O4S3
Molecular Weight696.63 g/mol
Exact Mass696.01
IUPAC Name[diphenyl-(9-sulfanylidenexanthen-4-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1cccc2c(=S)c3ccccc3oc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H17F9O4S3/c30-26(31,28(34,35)36)27(32,33)29(37,38)45(39,40)42-44(18-10-3-1-4-11-18,19-12-5-2-6-13-19)23-17-9-15-21-24(23)41-22-16-8-7-14-20(22)25(21)43/h1-17H
InChIKeyZNWKHAHONDIOHM-UHFFFAOYSA-N
XLogP10.28
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.63
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_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-4-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [diphenyl-(9-sulfanylidenexanthen-4-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87537677) is [diphenyl-(9-sulfanylidenexanthen-4-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [diphenyl-(9-sulfanylidenexanthen-4-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [diphenyl-(9-sulfanylidenexanthen-4-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1cccc2c(=S)c3ccccc3oc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [diphenyl-(9-sulfanylidenexanthen-4-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is ZNWKHAHONDIOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F9O4S3/c30-26(31,28(34,35)36)27(32,33)29(37,38)45(39,40)42-44(18-10-3-1-4-11-18,19-12-5-2-6-13-19)23-17-9-15-21-24(23)41-22-16-8-7-14-20(22)25(21)43/h1-17H.
What are the key properties of [diphenyl-(9-sulfanylidenexanthen-4-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[diphenyl-(9-sulfanylidenexanthen-4-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 696.63 g/mol, XLogP of 10.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [diphenyl-(9-sulfanylidenexanthen-4-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87537677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).