[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 3,3-dimethylbutanoate

C26H28F2O5S2 — CID 90887818

IUPAC[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCC(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28F2O5S2/c1-25(2,3)19-24(29)32-20-26(27,28)35(30,31)33-34(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18H,19-20H2,1-3H3
InChIKeyDUHHABQSVJXRMA-UHFFFAOYSA-N
MW522.64 g/mol
LogP6.80
Rot. Bonds9

About [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 3,3-dimethylbutanoate

[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 3,3-dimethylbutanoate (PubChem CID 90887818) has the molecular formula C26H28F2O5S2 and a molecular weight of 522.64 g/mol. Its IUPAC name is [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 3,3-dimethylbutanoate
PubChem CID90887818
Molecular FormulaC26H28F2O5S2
Molecular Weight522.64 g/mol
Exact Mass522.13
IUPAC Name[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCC(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28F2O5S2/c1-25(2,3)19-24(29)32-20-26(27,28)35(30,31)33-34(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18H,19-20H2,1-3H3
InChIKeyDUHHABQSVJXRMA-UHFFFAOYSA-N
XLogP6.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 3,3-dimethylbutanoate?
The IUPAC name of [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 3,3-dimethylbutanoate (CID 90887818) is [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 3,3-dimethylbutanoate?
The canonical SMILES for [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OCC(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 3,3-dimethylbutanoate?
The InChIKey is DUHHABQSVJXRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2O5S2/c1-25(2,3)19-24(29)32-20-26(27,28)35(30,31)33-34(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18H,19-20H2,1-3H3.
What are the key properties of [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 3,3-dimethylbutanoate?
[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 3,3-dimethylbutanoate has a molecular weight of 522.64 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 90887818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).