(triphenyl-λ4-sulfanyl) 3,5-bis(trifluoromethyl)benzenesulfonate

C26H18F6O3S2 — CID 87831916

IUPAC(triphenyl-λ4-sulfanyl) 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H18F6O3S2/c27-25(28,29)19-16-20(26(30,31)32)18-24(17-19)37(33,34)35-36(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-18H
InChIKeyCWYKXGJIFKNWCH-UHFFFAOYSA-N
MW556.55 g/mol
LogP8.33
Rot. Bonds6

About (triphenyl-λ4-sulfanyl) 3,5-bis(trifluoromethyl)benzenesulfonate

(triphenyl-λ4-sulfanyl) 3,5-bis(trifluoromethyl)benzenesulfonate (PubChem CID 87831916) has the molecular formula C26H18F6O3S2 and a molecular weight of 556.55 g/mol. Its IUPAC name is (triphenyl-λ4-sulfanyl) 3,5-bis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(triphenyl-λ4-sulfanyl) 3,5-bis(trifluoromethyl)benzenesulfonate
PubChem CID87831916
Molecular FormulaC26H18F6O3S2
Molecular Weight556.55 g/mol
Exact Mass556.06
IUPAC Name(triphenyl-λ4-sulfanyl) 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H18F6O3S2/c27-25(28,29)19-16-20(26(30,31)32)18-24(17-19)37(33,34)35-36(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-18H
InChIKeyCWYKXGJIFKNWCH-UHFFFAOYSA-N
XLogP8.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.55
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (triphenyl-λ4-sulfanyl) 3,5-bis(trifluoromethyl)benzenesulfonate?
The IUPAC name of (triphenyl-λ4-sulfanyl) 3,5-bis(trifluoromethyl)benzenesulfonate (CID 87831916) is (triphenyl-λ4-sulfanyl) 3,5-bis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (triphenyl-λ4-sulfanyl) 3,5-bis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (triphenyl-λ4-sulfanyl) 3,5-bis(trifluoromethyl)benzenesulfonate is O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (triphenyl-λ4-sulfanyl) 3,5-bis(trifluoromethyl)benzenesulfonate?
The InChIKey is CWYKXGJIFKNWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6O3S2/c27-25(28,29)19-16-20(26(30,31)32)18-24(17-19)37(33,34)35-36(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-18H.
What are the key properties of (triphenyl-λ4-sulfanyl) 3,5-bis(trifluoromethyl)benzenesulfonate?
(triphenyl-λ4-sulfanyl) 3,5-bis(trifluoromethyl)benzenesulfonate has a molecular weight of 556.55 g/mol, XLogP of 8.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (triphenyl-λ4-sulfanyl) 3,5-bis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 87831916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).