12-bromododecyl 2,2-difluoro-2-[tris(4-fluorophenyl)-λ4-sulfanyl]oxysulfonylacetate

C32H36BrF5O5S2 — CID 87123859

IUPAC12-bromododecyl 2,2-difluoro-2-[tris(4-fluorophenyl)-λ4-sulfanyl]oxysulfonylacetate
SMILESO=C(OCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)OS(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H36BrF5O5S2/c33-23-9-7-5-3-1-2-4-6-8-10-24-42-31(39)32(37,38)45(40,41)43-44(28-17-11-25(34)12-18-28,29-19-13-26(35)14-20-29)30-21-15-27(36)16-22-30/h11-22H,1-10,23-24H2
InChIKeyQVSALJKFVOMFIS-UHFFFAOYSA-N
MW739.66 g/mol
LogP10.08
Rot. Bonds19

About 12-bromododecyl 2,2-difluoro-2-[tris(4-fluorophenyl)-λ4-sulfanyl]oxysulfonylacetate

12-bromododecyl 2,2-difluoro-2-[tris(4-fluorophenyl)-λ4-sulfanyl]oxysulfonylacetate (PubChem CID 87123859) has the molecular formula C32H36BrF5O5S2 and a molecular weight of 739.66 g/mol. Its IUPAC name is 12-bromododecyl 2,2-difluoro-2-[tris(4-fluorophenyl)-λ4-sulfanyl]oxysulfonylacetate.

Molecular Properties

Compound Name12-bromododecyl 2,2-difluoro-2-[tris(4-fluorophenyl)-λ4-sulfanyl]oxysulfonylacetate
PubChem CID87123859
Molecular FormulaC32H36BrF5O5S2
Molecular Weight739.66 g/mol
Exact Mass738.11
IUPAC Name12-bromododecyl 2,2-difluoro-2-[tris(4-fluorophenyl)-λ4-sulfanyl]oxysulfonylacetate
SMILESO=C(OCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)OS(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H36BrF5O5S2/c33-23-9-7-5-3-1-2-4-6-8-10-24-42-31(39)32(37,38)45(40,41)43-44(28-17-11-25(34)12-18-28,29-19-13-26(35)14-20-29)30-21-15-27(36)16-22-30/h11-22H,1-10,23-24H2
InChIKeyQVSALJKFVOMFIS-UHFFFAOYSA-N
XLogP10.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.66
LogP ≤ 510.08
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 12-bromododecyl 2,2-difluoro-2-[tris(4-fluorophenyl)-λ4-sulfanyl]oxysulfonylacetate?
The IUPAC name of 12-bromododecyl 2,2-difluoro-2-[tris(4-fluorophenyl)-λ4-sulfanyl]oxysulfonylacetate (CID 87123859) is 12-bromododecyl 2,2-difluoro-2-[tris(4-fluorophenyl)-λ4-sulfanyl]oxysulfonylacetate.
What is the SMILES notation for 12-bromododecyl 2,2-difluoro-2-[tris(4-fluorophenyl)-λ4-sulfanyl]oxysulfonylacetate?
The canonical SMILES for 12-bromododecyl 2,2-difluoro-2-[tris(4-fluorophenyl)-λ4-sulfanyl]oxysulfonylacetate is O=C(OCCCCCCCCCCCCBr)C(F)(F)S(=O)(=O)OS(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 12-bromododecyl 2,2-difluoro-2-[tris(4-fluorophenyl)-λ4-sulfanyl]oxysulfonylacetate?
The InChIKey is QVSALJKFVOMFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BrF5O5S2/c33-23-9-7-5-3-1-2-4-6-8-10-24-42-31(39)32(37,38)45(40,41)43-44(28-17-11-25(34)12-18-28,29-19-13-26(35)14-20-29)30-21-15-27(36)16-22-30/h11-22H,1-10,23-24H2.
What are the key properties of 12-bromododecyl 2,2-difluoro-2-[tris(4-fluorophenyl)-λ4-sulfanyl]oxysulfonylacetate?
12-bromododecyl 2,2-difluoro-2-[tris(4-fluorophenyl)-λ4-sulfanyl]oxysulfonylacetate has a molecular weight of 739.66 g/mol, XLogP of 10.08, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromododecyl 2,2-difluoro-2-[tris(4-fluorophenyl)-λ4-sulfanyl]oxysulfonylacetate is sourced from PubChem (CID 87123859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).