8-(4-methylphenyl)sulfonyloxyoctyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate

C35H38F2O8S3 — CID 87123923

IUPAC8-(4-methylphenyl)sulfonyloxyoctyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)OS(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H38F2O8S3/c1-29-23-25-33(26-24-29)47(39,40)44-28-16-5-3-2-4-15-27-43-34(38)35(36,37)48(41,42)45-46(30-17-9-6-10-18-30,31-19-11-7-12-20-31)32-21-13-8-14-22-32/h6-14,17-26H,2-5,15-16,27-28H2,1H3
InChIKeyQCWKZOLTJDJKAM-UHFFFAOYSA-N
MW720.88 g/mol
LogP8.42
Rot. Bonds18

About 8-(4-methylphenyl)sulfonyloxyoctyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate

8-(4-methylphenyl)sulfonyloxyoctyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate (PubChem CID 87123923) has the molecular formula C35H38F2O8S3 and a molecular weight of 720.88 g/mol. Its IUPAC name is 8-(4-methylphenyl)sulfonyloxyoctyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate.

Molecular Properties

Compound Name8-(4-methylphenyl)sulfonyloxyoctyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
PubChem CID87123923
Molecular FormulaC35H38F2O8S3
Molecular Weight720.88 g/mol
Exact Mass720.17
IUPAC Name8-(4-methylphenyl)sulfonyloxyoctyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)OS(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H38F2O8S3/c1-29-23-25-33(26-24-29)47(39,40)44-28-16-5-3-2-4-15-27-43-34(38)35(36,37)48(41,42)45-46(30-17-9-6-10-18-30,31-19-11-7-12-20-31)32-21-13-8-14-22-32/h6-14,17-26H,2-5,15-16,27-28H2,1H3
InChIKeyQCWKZOLTJDJKAM-UHFFFAOYSA-N
XLogP8.42
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.88
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methylphenyl)sulfonyloxyoctyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The IUPAC name of 8-(4-methylphenyl)sulfonyloxyoctyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate (CID 87123923) is 8-(4-methylphenyl)sulfonyloxyoctyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate.
What is the SMILES notation for 8-(4-methylphenyl)sulfonyloxyoctyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The canonical SMILES for 8-(4-methylphenyl)sulfonyloxyoctyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate is Cc1ccc(S(=O)(=O)OCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)OS(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 8-(4-methylphenyl)sulfonyloxyoctyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The InChIKey is QCWKZOLTJDJKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2O8S3/c1-29-23-25-33(26-24-29)47(39,40)44-28-16-5-3-2-4-15-27-43-34(38)35(36,37)48(41,42)45-46(30-17-9-6-10-18-30,31-19-11-7-12-20-31)32-21-13-8-14-22-32/h6-14,17-26H,2-5,15-16,27-28H2,1H3.
What are the key properties of 8-(4-methylphenyl)sulfonyloxyoctyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
8-(4-methylphenyl)sulfonyloxyoctyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate has a molecular weight of 720.88 g/mol, XLogP of 8.42, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylphenyl)sulfonyloxyoctyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate is sourced from PubChem (CID 87123923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).