(triphenyl-λ4-sulfanyl) 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate

C21H17F5O4S2 — CID 87114629

IUPAC(triphenyl-λ4-sulfanyl) 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C21H17F5O4S2/c22-20(23,24)19(27)21(25,26)32(28,29)30-31(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19,27H
InChIKeyNOKYQZKVWDZSAI-UHFFFAOYSA-N
MW492.49 g/mol
LogP5.75
Rot. Bonds7

About (triphenyl-λ4-sulfanyl) 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate

(triphenyl-λ4-sulfanyl) 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate (PubChem CID 87114629) has the molecular formula C21H17F5O4S2 and a molecular weight of 492.49 g/mol. Its IUPAC name is (triphenyl-λ4-sulfanyl) 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name(triphenyl-λ4-sulfanyl) 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate
PubChem CID87114629
Molecular FormulaC21H17F5O4S2
Molecular Weight492.49 g/mol
Exact Mass492.05
IUPAC Name(triphenyl-λ4-sulfanyl) 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(O)C(F)(F)F
InChIInChI=1S/C21H17F5O4S2/c22-20(23,24)19(27)21(25,26)32(28,29)30-31(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19,27H
InChIKeyNOKYQZKVWDZSAI-UHFFFAOYSA-N
XLogP5.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.49
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (triphenyl-λ4-sulfanyl) 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate?
The IUPAC name of (triphenyl-λ4-sulfanyl) 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate (CID 87114629) is (triphenyl-λ4-sulfanyl) 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for (triphenyl-λ4-sulfanyl) 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate?
The canonical SMILES for (triphenyl-λ4-sulfanyl) 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate is O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(O)C(F)(F)F.
What is the InChIKey of (triphenyl-λ4-sulfanyl) 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate?
The InChIKey is NOKYQZKVWDZSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5O4S2/c22-20(23,24)19(27)21(25,26)32(28,29)30-31(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19,27H.
What are the key properties of (triphenyl-λ4-sulfanyl) 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate?
(triphenyl-λ4-sulfanyl) 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate has a molecular weight of 492.49 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (triphenyl-λ4-sulfanyl) 1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 87114629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).