6-bromohexyl 2,2-difluoro-2-[(4-fluorophenyl)-bis(2-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate

C28H30BrF3O5S2 — CID 140547802

IUPAC6-bromohexyl 2,2-difluoro-2-[(4-fluorophenyl)-bis(2-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate
SMILESCc1ccccc1S(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCBr)(c1ccc(F)cc1)c1ccccc1C
InChIInChI=1S/C28H30BrF3O5S2/c1-21-11-5-7-13-25(21)38(24-17-15-23(30)16-18-24,26-14-8-6-12-22(26)2)37-39(34,35)28(31,32)27(33)36-20-10-4-3-9-19-29/h5-8,11-18H,3-4,9-10,19-20H2,1-2H3
InChIKeyGLORGTXFANTUKU-UHFFFAOYSA-N
MW647.57 g/mol
LogP8.08
Rot. Bonds13

About 6-bromohexyl 2,2-difluoro-2-[(4-fluorophenyl)-bis(2-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate

6-bromohexyl 2,2-difluoro-2-[(4-fluorophenyl)-bis(2-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate (PubChem CID 140547802) has the molecular formula C28H30BrF3O5S2 and a molecular weight of 647.57 g/mol. Its IUPAC name is 6-bromohexyl 2,2-difluoro-2-[(4-fluorophenyl)-bis(2-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate.

Molecular Properties

Compound Name6-bromohexyl 2,2-difluoro-2-[(4-fluorophenyl)-bis(2-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate
PubChem CID140547802
Molecular FormulaC28H30BrF3O5S2
Molecular Weight647.57 g/mol
Exact Mass646.07
IUPAC Name6-bromohexyl 2,2-difluoro-2-[(4-fluorophenyl)-bis(2-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate
SMILESCc1ccccc1S(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCBr)(c1ccc(F)cc1)c1ccccc1C
InChIInChI=1S/C28H30BrF3O5S2/c1-21-11-5-7-13-25(21)38(24-17-15-23(30)16-18-24,26-14-8-6-12-22(26)2)37-39(34,35)28(31,32)27(33)36-20-10-4-3-9-19-29/h5-8,11-18H,3-4,9-10,19-20H2,1-2H3
InChIKeyGLORGTXFANTUKU-UHFFFAOYSA-N
XLogP8.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.57
LogP ≤ 58.08
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'}

Analyze 6-bromohexyl 2,2-difluoro-2-[(4-fluorophenyl)-bis(2-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate with MolForge

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Related Compounds

16-bromohexadecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate
CID 87123770
12-bromododecyl 2,2-difluoro-2-[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]oxysulfonylacetate
CID 87123963
12-bromododecyl 2,2-difluoro-2-[tris(4-fluorophenyl)-λ4-sulfanyl]oxysulfonylacetate
CID 87123859
2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-bis(2-methylphenyl)sulfanium
CID 87123908
2-(6-bromohexoxy)-1,1-difluoro-2-oxoethanesulfonate;tris(4-fluorophenyl)sulfanium
CID 87123837
2-(13-bromotridecoxy)-1,1-difluoro-2-oxoethanesulfonate;triphenylsulfanium
CID 87124147
[2-(8-bromooctoxy)-1,1-difluoro-2-oxoethyl]sulfonyl-[(4-fluorophenyl)-methyl-(oxan-2-yl)-λ4-sulfanyl]oxidanium
CID 91807283
tert-butyl 2-[4-[bis(2-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate
CID 57058302
12-bromododecyl 2-[dimethyl-(2-oxocyclohexyl)-λ4-sulfanyl]oxysulfonyl-2,2-difluoroacetate
CID 87123965
2-(17-chloroheptadecoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 87123839
[tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87118643
1-(6-bromohexylsulfonyl)-2-methylbenzene
CID 67518368

Frequently Asked Questions

What is the IUPAC name of 6-bromohexyl 2,2-difluoro-2-[(4-fluorophenyl)-bis(2-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate?
The IUPAC name of 6-bromohexyl 2,2-difluoro-2-[(4-fluorophenyl)-bis(2-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate (CID 140547802) is 6-bromohexyl 2,2-difluoro-2-[(4-fluorophenyl)-bis(2-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate.
What is the SMILES notation for 6-bromohexyl 2,2-difluoro-2-[(4-fluorophenyl)-bis(2-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate?
The canonical SMILES for 6-bromohexyl 2,2-difluoro-2-[(4-fluorophenyl)-bis(2-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate is Cc1ccccc1S(OS(=O)(=O)C(F)(F)C(=O)OCCCCCCBr)(c1ccc(F)cc1)c1ccccc1C.
What is the InChIKey of 6-bromohexyl 2,2-difluoro-2-[(4-fluorophenyl)-bis(2-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate?
The InChIKey is GLORGTXFANTUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrF3O5S2/c1-21-11-5-7-13-25(21)38(24-17-15-23(30)16-18-24,26-14-8-6-12-22(26)2)37-39(34,35)28(31,32)27(33)36-20-10-4-3-9-19-29/h5-8,11-18H,3-4,9-10,19-20H2,1-2H3.
What are the key properties of 6-bromohexyl 2,2-difluoro-2-[(4-fluorophenyl)-bis(2-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate?
6-bromohexyl 2,2-difluoro-2-[(4-fluorophenyl)-bis(2-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate has a molecular weight of 647.57 g/mol, XLogP of 8.08, 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-[(4-fluorophenyl)-bis(2-methylphenyl)-λ4-sulfanyl]oxysulfonylacetate is sourced from PubChem (CID 140547802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).