tert-butyl 2-[4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy(diphenyl)-lambda4-sulfanyl]phenoxy]acetate

C28H25F9O6S2 — CID 2782317

IUPACtert-butyl 2-[4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy(diphenyl)-lambda4-sulfanyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H25F9O6S2/c1-24(2,3)42-23(38)18-41-19-14-16-22(17-15-19)44(20-10-6-4-7-11-20,21-12-8-5-9-13-21)43-45(39,40)28(36,37)26(31,32)25(29,30)27(33,34)35/h4-17H,18H2,1-3H3
InChIKeyVTEMSAZNPIWHQK-UHFFFAOYSA-N
MW692.62 g/mol
LogP8.38
Rot. Bonds11

About tert-butyl 2-[4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy(diphenyl)-lambda4-sulfanyl]phenoxy]acetate

tert-butyl 2-[4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy(diphenyl)-lambda4-sulfanyl]phenoxy]acetate (PubChem CID 2782317) has the molecular formula C28H25F9O6S2 and a molecular weight of 692.62 g/mol. Its IUPAC name is tert-butyl 2-[4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy(diphenyl)-lambda4-sulfanyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy(diphenyl)-lambda4-sulfanyl]phenoxy]acetate
PubChem CID2782317
Molecular FormulaC28H25F9O6S2
Molecular Weight692.62 g/mol
Exact Mass692.09
IUPAC Nametert-butyl 2-[4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy(diphenyl)-lambda4-sulfanyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H25F9O6S2/c1-24(2,3)42-23(38)18-41-19-14-16-22(17-15-19)44(20-10-6-4-7-11-20,21-12-8-5-9-13-21)43-45(39,40)28(36,37)26(31,32)25(29,30)27(33,34)35/h4-17H,18H2,1-3H3
InChIKeyVTEMSAZNPIWHQK-UHFFFAOYSA-N
XLogP8.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.62
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy(diphenyl)-lambda4-sulfanyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy(diphenyl)-lambda4-sulfanyl]phenoxy]acetate (CID 2782317) is tert-butyl 2-[4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy(diphenyl)-lambda4-sulfanyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy(diphenyl)-lambda4-sulfanyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy(diphenyl)-lambda4-sulfanyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy(diphenyl)-lambda4-sulfanyl]phenoxy]acetate?
The InChIKey is VTEMSAZNPIWHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F9O6S2/c1-24(2,3)42-23(38)18-41-19-14-16-22(17-15-19)44(20-10-6-4-7-11-20,21-12-8-5-9-13-21)43-45(39,40)28(36,37)26(31,32)25(29,30)27(33,34)35/h4-17H,18H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy(diphenyl)-lambda4-sulfanyl]phenoxy]acetate?
tert-butyl 2-[4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy(diphenyl)-lambda4-sulfanyl]phenoxy]acetate has a molecular weight of 692.62 g/mol, XLogP of 8.38, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy(diphenyl)-lambda4-sulfanyl]phenoxy]acetate is sourced from PubChem (CID 2782317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).