10-bromodecyl 2,2-difluoro-2-[tris(4-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate

C33H41BrF2O5S2 — CID 87123786

IUPAC10-bromodecyl 2,2-difluoro-2-[tris(4-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate
SMILESCc1ccc(S(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCCCCCBr)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C33H41BrF2O5S2/c1-26-12-18-29(19-13-26)42(30-20-14-27(2)15-21-30,31-22-16-28(3)17-23-31)41-43(38,39)33(35,36)32(37)40-25-11-9-7-5-4-6-8-10-24-34/h12-23H,4-11,24-25H2,1-3H3
InChIKeyCWDZMMUFHOPONC-UHFFFAOYSA-N
MW699.72 g/mol
LogP9.81
Rot. Bonds17

About 10-bromodecyl 2,2-difluoro-2-[tris(4-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate

10-bromodecyl 2,2-difluoro-2-[tris(4-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate (PubChem CID 87123786) has the molecular formula C33H41BrF2O5S2 and a molecular weight of 699.72 g/mol. Its IUPAC name is 10-bromodecyl 2,2-difluoro-2-[tris(4-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate.

Molecular Properties

Compound Name10-bromodecyl 2,2-difluoro-2-[tris(4-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate
PubChem CID87123786
Molecular FormulaC33H41BrF2O5S2
Molecular Weight699.72 g/mol
Exact Mass698.15
IUPAC Name10-bromodecyl 2,2-difluoro-2-[tris(4-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate
SMILESCc1ccc(S(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCCCCCBr)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C33H41BrF2O5S2/c1-26-12-18-29(19-13-26)42(30-20-14-27(2)15-21-30,31-22-16-28(3)17-23-31)41-43(38,39)33(35,36)32(37)40-25-11-9-7-5-4-6-8-10-24-34/h12-23H,4-11,24-25H2,1-3H3
InChIKeyCWDZMMUFHOPONC-UHFFFAOYSA-N
XLogP9.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.72
LogP ≤ 59.81
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 10-bromodecyl 2,2-difluoro-2-[tris(4-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate?
The IUPAC name of 10-bromodecyl 2,2-difluoro-2-[tris(4-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate (CID 87123786) is 10-bromodecyl 2,2-difluoro-2-[tris(4-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate.
What is the SMILES notation for 10-bromodecyl 2,2-difluoro-2-[tris(4-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate?
The canonical SMILES for 10-bromodecyl 2,2-difluoro-2-[tris(4-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate is Cc1ccc(S(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCCCCCBr)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 10-bromodecyl 2,2-difluoro-2-[tris(4-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate?
The InChIKey is CWDZMMUFHOPONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41BrF2O5S2/c1-26-12-18-29(19-13-26)42(30-20-14-27(2)15-21-30,31-22-16-28(3)17-23-31)41-43(38,39)33(35,36)32(37)40-25-11-9-7-5-4-6-8-10-24-34/h12-23H,4-11,24-25H2,1-3H3.
What are the key properties of 10-bromodecyl 2,2-difluoro-2-[tris(4-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate?
10-bromodecyl 2,2-difluoro-2-[tris(4-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate has a molecular weight of 699.72 g/mol, XLogP of 9.81, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromodecyl 2,2-difluoro-2-[tris(4-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate is sourced from PubChem (CID 87123786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).