(triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(3-iodophenoxy)ethanesulfonate

C26H19F4IO4S2 — CID 176652767

IUPAC(triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(3-iodophenoxy)ethanesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)Oc1cccc(I)c1
InChIInChI=1S/C26H19F4IO4S2/c27-25(28,34-21-12-10-11-20(31)19-21)26(29,30)37(32,33)35-36(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-19H
InChIKeyNBMWZRUWLGWATN-UHFFFAOYSA-N
MW662.46 g/mol
LogP8.10
Rot. Bonds9

About (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(3-iodophenoxy)ethanesulfonate

(triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(3-iodophenoxy)ethanesulfonate (PubChem CID 176652767) has the molecular formula C26H19F4IO4S2 and a molecular weight of 662.46 g/mol. Its IUPAC name is (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(3-iodophenoxy)ethanesulfonate.

Molecular Properties

Compound Name(triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(3-iodophenoxy)ethanesulfonate
PubChem CID176652767
Molecular FormulaC26H19F4IO4S2
Molecular Weight662.46 g/mol
Exact Mass661.97
IUPAC Name(triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(3-iodophenoxy)ethanesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)Oc1cccc(I)c1
InChIInChI=1S/C26H19F4IO4S2/c27-25(28,34-21-12-10-11-20(31)19-21)26(29,30)37(32,33)35-36(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-19H
InChIKeyNBMWZRUWLGWATN-UHFFFAOYSA-N
XLogP8.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.46
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(3-iodophenoxy)ethanesulfonate?
The IUPAC name of (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(3-iodophenoxy)ethanesulfonate (CID 176652767) is (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(3-iodophenoxy)ethanesulfonate.
What is the SMILES notation for (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(3-iodophenoxy)ethanesulfonate?
The canonical SMILES for (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(3-iodophenoxy)ethanesulfonate is O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)Oc1cccc(I)c1.
What is the InChIKey of (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(3-iodophenoxy)ethanesulfonate?
The InChIKey is NBMWZRUWLGWATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4IO4S2/c27-25(28,34-21-12-10-11-20(31)19-21)26(29,30)37(32,33)35-36(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-19H.
What are the key properties of (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(3-iodophenoxy)ethanesulfonate?
(triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(3-iodophenoxy)ethanesulfonate has a molecular weight of 662.46 g/mol, XLogP of 8.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (triphenyl-λ4-sulfanyl) 1,1,2,2-tetrafluoro-2-(3-iodophenoxy)ethanesulfonate is sourced from PubChem (CID 176652767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).