[(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxyethanesulfonate

C21H20F2O4S2 — CID 89306622

IUPAC[(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxyethanesulfonate
SMILESCc1ccc(S(OS(=O)(=O)C(F)(F)CO)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H20F2O4S2/c1-17-12-14-20(15-13-17)28(18-8-4-2-5-9-18,19-10-6-3-7-11-19)27-29(25,26)21(22,23)16-24/h2-15,24H,16H2,1H3
InChIKeyZNGLWCGLGRBZSL-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.12
Rot. Bonds7

About [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxyethanesulfonate

[(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxyethanesulfonate (PubChem CID 89306622) has the molecular formula C21H20F2O4S2 and a molecular weight of 438.52 g/mol. Its IUPAC name is [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxyethanesulfonate.

Molecular Properties

Compound Name[(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxyethanesulfonate
PubChem CID89306622
Molecular FormulaC21H20F2O4S2
Molecular Weight438.52 g/mol
Exact Mass438.08
IUPAC Name[(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxyethanesulfonate
SMILESCc1ccc(S(OS(=O)(=O)C(F)(F)CO)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H20F2O4S2/c1-17-12-14-20(15-13-17)28(18-8-4-2-5-9-18,19-10-6-3-7-11-19)27-29(25,26)21(22,23)16-24/h2-15,24H,16H2,1H3
InChIKeyZNGLWCGLGRBZSL-UHFFFAOYSA-N
XLogP5.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxyethanesulfonate?
The IUPAC name of [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxyethanesulfonate (CID 89306622) is [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxyethanesulfonate.
What is the SMILES notation for [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxyethanesulfonate?
The canonical SMILES for [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxyethanesulfonate is Cc1ccc(S(OS(=O)(=O)C(F)(F)CO)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxyethanesulfonate?
The InChIKey is ZNGLWCGLGRBZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2O4S2/c1-17-12-14-20(15-13-17)28(18-8-4-2-5-9-18,19-10-6-3-7-11-19)27-29(25,26)21(22,23)16-24/h2-15,24H,16H2,1H3.
What are the key properties of [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxyethanesulfonate?
[(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxyethanesulfonate has a molecular weight of 438.52 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxyethanesulfonate is sourced from PubChem (CID 89306622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).