20-bromoicosyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate

C40H55BrF2O5S2 — CID 87123742

IUPAC20-bromoicosyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
SMILESO=C(OCCCCCCCCCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H55BrF2O5S2/c41-34-26-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-27-35-47-39(44)40(42,43)50(45,46)48-49(36-28-20-17-21-29-36,37-30-22-18-23-31-37)38-32-24-19-25-33-38/h17-25,28-33H,1-16,26-27,34-35H2
InChIKeyOTQGRSVJRQLEPE-UHFFFAOYSA-N
MW797.91 g/mol
LogP12.78
Rot. Bonds27

About 20-bromoicosyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate

20-bromoicosyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate (PubChem CID 87123742) has the molecular formula C40H55BrF2O5S2 and a molecular weight of 797.91 g/mol. Its IUPAC name is 20-bromoicosyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate.

Molecular Properties

Compound Name20-bromoicosyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
PubChem CID87123742
Molecular FormulaC40H55BrF2O5S2
Molecular Weight797.91 g/mol
Exact Mass796.26
IUPAC Name20-bromoicosyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
SMILESO=C(OCCCCCCCCCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H55BrF2O5S2/c41-34-26-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-27-35-47-39(44)40(42,43)50(45,46)48-49(36-28-20-17-21-29-36,37-30-22-18-23-31-37)38-32-24-19-25-33-38/h17-25,28-33H,1-16,26-27,34-35H2
InChIKeyOTQGRSVJRQLEPE-UHFFFAOYSA-N
XLogP12.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.91
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 20-bromoicosyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The IUPAC name of 20-bromoicosyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate (CID 87123742) is 20-bromoicosyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate.
What is the SMILES notation for 20-bromoicosyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The canonical SMILES for 20-bromoicosyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate is O=C(OCCCCCCCCCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 20-bromoicosyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The InChIKey is OTQGRSVJRQLEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55BrF2O5S2/c41-34-26-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-27-35-47-39(44)40(42,43)50(45,46)48-49(36-28-20-17-21-29-36,37-30-22-18-23-31-37)38-32-24-19-25-33-38/h17-25,28-33H,1-16,26-27,34-35H2.
What are the key properties of 20-bromoicosyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
20-bromoicosyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate has a molecular weight of 797.91 g/mol, XLogP of 12.78, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-bromoicosyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate is sourced from PubChem (CID 87123742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).