(triphenyl-λ4-sulfanyl) 1,1,2-trifluorobutane-1-sulfonate

C22H21F3O3S2 — CID 171490683

IUPAC(triphenyl-λ4-sulfanyl) 1,1,2-trifluorobutane-1-sulfonate
SMILESCCC(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21F3O3S2/c1-2-21(23)22(24,25)30(26,27)28-29(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,21H,2H2,1H3
InChIKeyXKZNSPWDSJOEQH-UHFFFAOYSA-N
MW454.54 g/mol
LogP6.57
Rot. Bonds8

About (triphenyl-λ4-sulfanyl) 1,1,2-trifluorobutane-1-sulfonate

(triphenyl-λ4-sulfanyl) 1,1,2-trifluorobutane-1-sulfonate (PubChem CID 171490683) has the molecular formula C22H21F3O3S2 and a molecular weight of 454.54 g/mol. Its IUPAC name is (triphenyl-λ4-sulfanyl) 1,1,2-trifluorobutane-1-sulfonate.

Molecular Properties

Compound Name(triphenyl-λ4-sulfanyl) 1,1,2-trifluorobutane-1-sulfonate
PubChem CID171490683
Molecular FormulaC22H21F3O3S2
Molecular Weight454.54 g/mol
Exact Mass454.09
IUPAC Name(triphenyl-λ4-sulfanyl) 1,1,2-trifluorobutane-1-sulfonate
SMILESCCC(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21F3O3S2/c1-2-21(23)22(24,25)30(26,27)28-29(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,21H,2H2,1H3
InChIKeyXKZNSPWDSJOEQH-UHFFFAOYSA-N
XLogP6.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.54
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (triphenyl-λ4-sulfanyl) 1,1,2-trifluorobutane-1-sulfonate?
The IUPAC name of (triphenyl-λ4-sulfanyl) 1,1,2-trifluorobutane-1-sulfonate (CID 171490683) is (triphenyl-λ4-sulfanyl) 1,1,2-trifluorobutane-1-sulfonate.
What is the SMILES notation for (triphenyl-λ4-sulfanyl) 1,1,2-trifluorobutane-1-sulfonate?
The canonical SMILES for (triphenyl-λ4-sulfanyl) 1,1,2-trifluorobutane-1-sulfonate is CCC(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (triphenyl-λ4-sulfanyl) 1,1,2-trifluorobutane-1-sulfonate?
The InChIKey is XKZNSPWDSJOEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3O3S2/c1-2-21(23)22(24,25)30(26,27)28-29(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,21H,2H2,1H3.
What are the key properties of (triphenyl-λ4-sulfanyl) 1,1,2-trifluorobutane-1-sulfonate?
(triphenyl-λ4-sulfanyl) 1,1,2-trifluorobutane-1-sulfonate has a molecular weight of 454.54 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (triphenyl-λ4-sulfanyl) 1,1,2-trifluorobutane-1-sulfonate is sourced from PubChem (CID 171490683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).