tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-sulfanylphenyl]phenoxy]acetate;trifluoromethanesulfonic acid

C31H35F3O9S2 — CID 173327690

IUPACtert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-sulfanylphenyl]phenoxy]acetate;trifluoromethanesulfonic acid
SMILESCC(C)(C)OC(=O)COc1ccc(-c2cccc(S)c2-c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C30H34O6S.CHF3O3S/c1-29(2,3)35-26(31)18-33-22-14-10-20(11-15-22)24-8-7-9-25(37)28(24)21-12-16-23(17-13-21)34-19-27(32)36-30(4,5)6;2-1(3,4)8(5,6)7/h7-17,37H,18-19H2,1-6H3;(H,5,6,7)
InChIKeyJKHFZSKIFKHPIM-UHFFFAOYSA-N
MW672.74 g/mol
LogP7.14
Rot. Bonds8

About tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-sulfanylphenyl]phenoxy]acetate;trifluoromethanesulfonic acid

tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-sulfanylphenyl]phenoxy]acetate;trifluoromethanesulfonic acid (PubChem CID 173327690) has the molecular formula C31H35F3O9S2 and a molecular weight of 672.74 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-sulfanylphenyl]phenoxy]acetate;trifluoromethanesulfonic acid.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-sulfanylphenyl]phenoxy]acetate;trifluoromethanesulfonic acid
PubChem CID173327690
Molecular FormulaC31H35F3O9S2
Molecular Weight672.74 g/mol
Exact Mass672.17
IUPAC Nametert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-sulfanylphenyl]phenoxy]acetate;trifluoromethanesulfonic acid
SMILESCC(C)(C)OC(=O)COc1ccc(-c2cccc(S)c2-c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C30H34O6S.CHF3O3S/c1-29(2,3)35-26(31)18-33-22-14-10-20(11-15-22)24-8-7-9-25(37)28(24)21-12-16-23(17-13-21)34-19-27(32)36-30(4,5)6;2-1(3,4)8(5,6)7/h7-17,37H,18-19H2,1-6H3;(H,5,6,7)
InChIKeyJKHFZSKIFKHPIM-UHFFFAOYSA-N
XLogP7.14
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.74
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(4-octoxyphenyl)benzenethiol;trifluoromethanesulfonic acid
CID 173109220
tert-butyl 2-(2,3-diphenylphenyl)sulfanyloxyacetate;trifluoromethanesulfonic acid
CID 171924172
2,3-bis(4-butoxyphenyl)benzenethiol;1,1,2,3,3,3-hexafluoropropane-1-sulfonic acid
CID 173271696
tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;2,2,2-trifluoroethanesulfonic acid
CID 173315276
tert-butyl 2-[4-(trifluoromethylsulfonyloxy)phenoxy]acetate;3-methylbenzenethiol
CID 171928216
tert-butyl 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetate
CID 169132696
1,2-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid
CID 171928092
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
tert-butyl 2-[4-(4-fluorophenoxy)phenoxy]acetate
CID 163740142
tert-butyl 2-(4-prop-1-en-2-ylphenoxy)acetate
CID 21185662
tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
CID 142641584

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-sulfanylphenyl]phenoxy]acetate;trifluoromethanesulfonic acid?
The IUPAC name of tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-sulfanylphenyl]phenoxy]acetate;trifluoromethanesulfonic acid (CID 173327690) is tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-sulfanylphenyl]phenoxy]acetate;trifluoromethanesulfonic acid.
What is the SMILES notation for tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-sulfanylphenyl]phenoxy]acetate;trifluoromethanesulfonic acid?
The canonical SMILES for tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-sulfanylphenyl]phenoxy]acetate;trifluoromethanesulfonic acid is CC(C)(C)OC(=O)COc1ccc(-c2cccc(S)c2-c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-sulfanylphenyl]phenoxy]acetate;trifluoromethanesulfonic acid?
The InChIKey is JKHFZSKIFKHPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O6S.CHF3O3S/c1-29(2,3)35-26(31)18-33-22-14-10-20(11-15-22)24-8-7-9-25(37)28(24)21-12-16-23(17-13-21)34-19-27(32)36-30(4,5)6;2-1(3,4)8(5,6)7/h7-17,37H,18-19H2,1-6H3;(H,5,6,7).
What are the key properties of tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-sulfanylphenyl]phenoxy]acetate;trifluoromethanesulfonic acid?
tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-sulfanylphenyl]phenoxy]acetate;trifluoromethanesulfonic acid has a molecular weight of 672.74 g/mol, XLogP of 7.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-sulfanylphenyl]phenoxy]acetate;trifluoromethanesulfonic acid is sourced from PubChem (CID 173327690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).