13-bromotridecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate

C33H40BrF3O5S2 — CID 87123758

IUPAC13-bromotridecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate
SMILESO=C(OCCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C33H40BrF3O5S2/c34-26-16-8-6-4-2-1-3-5-7-9-17-27-41-32(38)33(36,37)44(39,40)42-43(29-18-12-10-13-19-29,30-20-14-11-15-21-30)31-24-22-28(35)23-25-31/h10-15,18-25H,1-9,16-17,26-27H2
InChIKeyRCJUSRFZUOIVJO-UHFFFAOYSA-N
MW717.71 g/mol
LogP10.19
Rot. Bonds20

About 13-bromotridecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate

13-bromotridecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate (PubChem CID 87123758) has the molecular formula C33H40BrF3O5S2 and a molecular weight of 717.71 g/mol. Its IUPAC name is 13-bromotridecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate.

Molecular Properties

Compound Name13-bromotridecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate
PubChem CID87123758
Molecular FormulaC33H40BrF3O5S2
Molecular Weight717.71 g/mol
Exact Mass716.15
IUPAC Name13-bromotridecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate
SMILESO=C(OCCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C33H40BrF3O5S2/c34-26-16-8-6-4-2-1-3-5-7-9-17-27-41-32(38)33(36,37)44(39,40)42-43(29-18-12-10-13-19-29,30-20-14-11-15-21-30)31-24-22-28(35)23-25-31/h10-15,18-25H,1-9,16-17,26-27H2
InChIKeyRCJUSRFZUOIVJO-UHFFFAOYSA-N
XLogP10.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.71
LogP ≤ 510.19
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 13-bromotridecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate?
The IUPAC name of 13-bromotridecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate (CID 87123758) is 13-bromotridecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate.
What is the SMILES notation for 13-bromotridecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate?
The canonical SMILES for 13-bromotridecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate is O=C(OCCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 13-bromotridecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate?
The InChIKey is RCJUSRFZUOIVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40BrF3O5S2/c34-26-16-8-6-4-2-1-3-5-7-9-17-27-41-32(38)33(36,37)44(39,40)42-43(29-18-12-10-13-19-29,30-20-14-11-15-21-30)31-24-22-28(35)23-25-31/h10-15,18-25H,1-9,16-17,26-27H2.
What are the key properties of 13-bromotridecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate?
13-bromotridecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate has a molecular weight of 717.71 g/mol, XLogP of 10.19, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromotridecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate is sourced from PubChem (CID 87123758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).