6-bromohexyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate

C38H51BrF2O5S2 — CID 87123881

IUPAC6-bromohexyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate
SMILESCC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCBr)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C38H51BrF2O5S2/c1-35(2,3)28-14-20-31(21-15-28)47(32-22-16-29(17-23-32)36(4,5)6,33-24-18-30(19-25-33)37(7,8)9)46-48(43,44)38(40,41)34(42)45-27-13-11-10-12-26-39/h14-25H,10-13,26-27H2,1-9H3
InChIKeyBFKIEMKNANZWGS-UHFFFAOYSA-N
MW769.85 g/mol
LogP11.21
Rot. Bonds13

About 6-bromohexyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate

6-bromohexyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate (PubChem CID 87123881) has the molecular formula C38H51BrF2O5S2 and a molecular weight of 769.85 g/mol. Its IUPAC name is 6-bromohexyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate.

Molecular Properties

Compound Name6-bromohexyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate
PubChem CID87123881
Molecular FormulaC38H51BrF2O5S2
Molecular Weight769.85 g/mol
Exact Mass768.23
IUPAC Name6-bromohexyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate
SMILESCC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCBr)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C38H51BrF2O5S2/c1-35(2,3)28-14-20-31(21-15-28)47(32-22-16-29(17-23-32)36(4,5)6,33-24-18-30(19-25-33)37(7,8)9)46-48(43,44)38(40,41)34(42)45-27-13-11-10-12-26-39/h14-25H,10-13,26-27H2,1-9H3
InChIKeyBFKIEMKNANZWGS-UHFFFAOYSA-N
XLogP11.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.85
LogP ≤ 511.21
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'}

Analyze 6-bromohexyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromohexyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate?
The IUPAC name of 6-bromohexyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate (CID 87123881) is 6-bromohexyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate.
What is the SMILES notation for 6-bromohexyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate?
The canonical SMILES for 6-bromohexyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate is CC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCBr)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 6-bromohexyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate?
The InChIKey is BFKIEMKNANZWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51BrF2O5S2/c1-35(2,3)28-14-20-31(21-15-28)47(32-22-16-29(17-23-32)36(4,5)6,33-24-18-30(19-25-33)37(7,8)9)46-48(43,44)38(40,41)34(42)45-27-13-11-10-12-26-39/h14-25H,10-13,26-27H2,1-9H3.
What are the key properties of 6-bromohexyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate?
6-bromohexyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate has a molecular weight of 769.85 g/mol, XLogP of 11.21, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromohexyl 2,2-difluoro-2-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylacetate is sourced from PubChem (CID 87123881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).