(triphenyl-λ4-sulfanyl) 4-(trifluoromethyl)benzenesulfinate

C25H19F3O2S2 — CID 69427157

IUPAC(triphenyl-λ4-sulfanyl) 4-(trifluoromethyl)benzenesulfinate
SMILESO=S(OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H19F3O2S2/c26-25(27,28)20-16-18-21(19-17-20)31(29)30-32(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-19H
InChIKeyQSMSOXWQQZJFQN-UHFFFAOYSA-N
MW472.55 g/mol
LogP7.64
Rot. Bonds6

About (triphenyl-λ4-sulfanyl) 4-(trifluoromethyl)benzenesulfinate

(triphenyl-λ4-sulfanyl) 4-(trifluoromethyl)benzenesulfinate (PubChem CID 69427157) has the molecular formula C25H19F3O2S2 and a molecular weight of 472.55 g/mol. Its IUPAC name is (triphenyl-λ4-sulfanyl) 4-(trifluoromethyl)benzenesulfinate.

Molecular Properties

Compound Name(triphenyl-λ4-sulfanyl) 4-(trifluoromethyl)benzenesulfinate
PubChem CID69427157
Molecular FormulaC25H19F3O2S2
Molecular Weight472.55 g/mol
Exact Mass472.08
IUPAC Name(triphenyl-λ4-sulfanyl) 4-(trifluoromethyl)benzenesulfinate
SMILESO=S(OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H19F3O2S2/c26-25(27,28)20-16-18-21(19-17-20)31(29)30-32(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-19H
InChIKeyQSMSOXWQQZJFQN-UHFFFAOYSA-N
XLogP7.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (triphenyl-λ4-sulfanyl) 4-(trifluoromethyl)benzenesulfinate?
The IUPAC name of (triphenyl-λ4-sulfanyl) 4-(trifluoromethyl)benzenesulfinate (CID 69427157) is (triphenyl-λ4-sulfanyl) 4-(trifluoromethyl)benzenesulfinate.
What is the SMILES notation for (triphenyl-λ4-sulfanyl) 4-(trifluoromethyl)benzenesulfinate?
The canonical SMILES for (triphenyl-λ4-sulfanyl) 4-(trifluoromethyl)benzenesulfinate is O=S(OS(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (triphenyl-λ4-sulfanyl) 4-(trifluoromethyl)benzenesulfinate?
The InChIKey is QSMSOXWQQZJFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3O2S2/c26-25(27,28)20-16-18-21(19-17-20)31(29)30-32(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-19H.
What are the key properties of (triphenyl-λ4-sulfanyl) 4-(trifluoromethyl)benzenesulfinate?
(triphenyl-λ4-sulfanyl) 4-(trifluoromethyl)benzenesulfinate has a molecular weight of 472.55 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (triphenyl-λ4-sulfanyl) 4-(trifluoromethyl)benzenesulfinate is sourced from PubChem (CID 69427157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).