tert-butyl 2-[4-[bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate

C37H45F3O12S2 — CID 15374874

IUPACtert-butyl 2-[4-[bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C37H45F3O12S2/c1-34(2,3)49-31(41)22-46-25-10-16-28(17-11-25)53(52-54(44,45)37(38,39)40,29-18-12-26(13-19-29)47-23-32(42)50-35(4,5)6)30-20-14-27(15-21-30)48-24-33(43)51-36(7,8)9/h10-21H,22-24H2,1-9H3
InChIKeyJGBRBAAHFBWWBH-UHFFFAOYSA-N
MW802.88 g/mol
LogP7.91
Rot. Bonds14

About tert-butyl 2-[4-[bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate

tert-butyl 2-[4-[bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate (PubChem CID 15374874) has the molecular formula C37H45F3O12S2 and a molecular weight of 802.88 g/mol. Its IUPAC name is tert-butyl 2-[4-[bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate
PubChem CID15374874
Molecular FormulaC37H45F3O12S2
Molecular Weight802.88 g/mol
Exact Mass802.23
IUPAC Nametert-butyl 2-[4-[bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C37H45F3O12S2/c1-34(2,3)49-31(41)22-46-25-10-16-28(17-11-25)53(52-54(44,45)37(38,39)40,29-18-12-26(13-19-29)47-23-32(42)50-35(4,5)6)30-20-14-27(15-21-30)48-24-33(43)51-36(7,8)9/h10-21H,22-24H2,1-9H3
InChIKeyJGBRBAAHFBWWBH-UHFFFAOYSA-N
XLogP7.91
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.88
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate (CID 15374874) is tert-butyl 2-[4-[bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate?
The InChIKey is JGBRBAAHFBWWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F3O12S2/c1-34(2,3)49-31(41)22-46-25-10-16-28(17-11-25)53(52-54(44,45)37(38,39)40,29-18-12-26(13-19-29)47-23-32(42)50-35(4,5)6)30-20-14-27(15-21-30)48-24-33(43)51-36(7,8)9/h10-21H,22-24H2,1-9H3.
What are the key properties of tert-butyl 2-[4-[bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate?
tert-butyl 2-[4-[bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate has a molecular weight of 802.88 g/mol, XLogP of 7.91, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate is sourced from PubChem (CID 15374874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).