12-bromododecyl 2,2-difluoro-2-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate

C33H41BrF2O5S2 — CID 87123749

IUPAC12-bromododecyl 2,2-difluoro-2-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate
SMILESCc1ccc(S(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCCCCCCCBr)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H41BrF2O5S2/c1-28-22-24-31(25-23-28)42(29-18-12-10-13-19-29,30-20-14-11-15-21-30)41-43(38,39)33(35,36)32(37)40-27-17-9-7-5-3-2-4-6-8-16-26-34/h10-15,18-25H,2-9,16-17,26-27H2,1H3
InChIKeyUENHFWCNGSITRL-UHFFFAOYSA-N
MW699.72 g/mol
LogP9.97
Rot. Bonds19

About 12-bromododecyl 2,2-difluoro-2-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate

12-bromododecyl 2,2-difluoro-2-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate (PubChem CID 87123749) has the molecular formula C33H41BrF2O5S2 and a molecular weight of 699.72 g/mol. Its IUPAC name is 12-bromododecyl 2,2-difluoro-2-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate.

Molecular Properties

Compound Name12-bromododecyl 2,2-difluoro-2-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate
PubChem CID87123749
Molecular FormulaC33H41BrF2O5S2
Molecular Weight699.72 g/mol
Exact Mass698.15
IUPAC Name12-bromododecyl 2,2-difluoro-2-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate
SMILESCc1ccc(S(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCCCCCCCBr)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H41BrF2O5S2/c1-28-22-24-31(25-23-28)42(29-18-12-10-13-19-29,30-20-14-11-15-21-30)41-43(38,39)33(35,36)32(37)40-27-17-9-7-5-3-2-4-6-8-16-26-34/h10-15,18-25H,2-9,16-17,26-27H2,1H3
InChIKeyUENHFWCNGSITRL-UHFFFAOYSA-N
XLogP9.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.72
LogP ≤ 59.97
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-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate?
The IUPAC name of 12-bromododecyl 2,2-difluoro-2-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate (CID 87123749) is 12-bromododecyl 2,2-difluoro-2-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate.
What is the SMILES notation for 12-bromododecyl 2,2-difluoro-2-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate?
The canonical SMILES for 12-bromododecyl 2,2-difluoro-2-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate is Cc1ccc(S(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCCCCCCCBr)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 12-bromododecyl 2,2-difluoro-2-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate?
The InChIKey is UENHFWCNGSITRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41BrF2O5S2/c1-28-22-24-31(25-23-28)42(29-18-12-10-13-19-29,30-20-14-11-15-21-30)41-43(38,39)33(35,36)32(37)40-27-17-9-7-5-3-2-4-6-8-16-26-34/h10-15,18-25H,2-9,16-17,26-27H2,1H3.
What are the key properties of 12-bromododecyl 2,2-difluoro-2-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate?
12-bromododecyl 2,2-difluoro-2-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate has a molecular weight of 699.72 g/mol, XLogP of 9.97, 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-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate is sourced from PubChem (CID 87123749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).