[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-methylbenzenesulfonate

C27H24F2O6S3 — CID 87393442

IUPAC[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)(F)S(=O)(=O)OS(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H24F2O6S3/c1-22-17-19-26(20-18-22)37(30,31)34-21-27(28,29)38(32,33)35-36(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20H,21H2,1H3
InChIKeyCIFNAERYBWQFJC-UHFFFAOYSA-N
MW578.68 g/mol
LogP6.54
Rot. Bonds10

About [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-methylbenzenesulfonate

[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-methylbenzenesulfonate (PubChem CID 87393442) has the molecular formula C27H24F2O6S3 and a molecular weight of 578.68 g/mol. Its IUPAC name is [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-methylbenzenesulfonate
PubChem CID87393442
Molecular FormulaC27H24F2O6S3
Molecular Weight578.68 g/mol
Exact Mass578.07
IUPAC Name[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)(F)S(=O)(=O)OS(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H24F2O6S3/c1-22-17-19-26(20-18-22)37(30,31)34-21-27(28,29)38(32,33)35-36(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20H,21H2,1H3
InChIKeyCIFNAERYBWQFJC-UHFFFAOYSA-N
XLogP6.54
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-methylbenzenesulfonate (CID 87393442) is [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(F)(F)S(=O)(=O)OS(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-methylbenzenesulfonate?
The InChIKey is CIFNAERYBWQFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2O6S3/c1-22-17-19-26(20-18-22)37(30,31)34-21-27(28,29)38(32,33)35-36(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20H,21H2,1H3.
What are the key properties of [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-methylbenzenesulfonate?
[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-methylbenzenesulfonate has a molecular weight of 578.68 g/mol, XLogP of 6.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87393442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).