tert-butyl 2-[4-[diphenyl-[2,4,6-tris(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate

C35H31F9O6S2 — CID 87492739

IUPACtert-butyl 2-[4-[diphenyl-[2,4,6-tris(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate
SMILESCc1cc(OCC(=O)OC(C)(C)C)cc(C)c1S(OS(=O)(=O)c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H31F9O6S2/c1-21-16-24(48-20-29(45)49-32(3,4)5)17-22(2)30(21)51(25-12-8-6-9-13-25,26-14-10-7-11-15-26)50-52(46,47)31-27(34(39,40)41)18-23(33(36,37)38)19-28(31)35(42,43)44/h6-19H,20H2,1-5H3
InChIKeyIDONJNJTQRQZAJ-UHFFFAOYSA-N
MW782.74 g/mol
LogP10.68
Rot. Bonds9

About tert-butyl 2-[4-[diphenyl-[2,4,6-tris(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate

tert-butyl 2-[4-[diphenyl-[2,4,6-tris(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate (PubChem CID 87492739) has the molecular formula C35H31F9O6S2 and a molecular weight of 782.74 g/mol. Its IUPAC name is tert-butyl 2-[4-[diphenyl-[2,4,6-tris(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[diphenyl-[2,4,6-tris(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate
PubChem CID87492739
Molecular FormulaC35H31F9O6S2
Molecular Weight782.74 g/mol
Exact Mass782.14
IUPAC Nametert-butyl 2-[4-[diphenyl-[2,4,6-tris(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate
SMILESCc1cc(OCC(=O)OC(C)(C)C)cc(C)c1S(OS(=O)(=O)c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H31F9O6S2/c1-21-16-24(48-20-29(45)49-32(3,4)5)17-22(2)30(21)51(25-12-8-6-9-13-25,26-14-10-7-11-15-26)50-52(46,47)31-27(34(39,40)41)18-23(33(36,37)38)19-28(31)35(42,43)44/h6-19H,20H2,1-5H3
InChIKeyIDONJNJTQRQZAJ-UHFFFAOYSA-N
XLogP10.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.74
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[diphenyl-[2,4,6-tris(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[diphenyl-[2,4,6-tris(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate (CID 87492739) is tert-butyl 2-[4-[diphenyl-[2,4,6-tris(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[diphenyl-[2,4,6-tris(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[diphenyl-[2,4,6-tris(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate is Cc1cc(OCC(=O)OC(C)(C)C)cc(C)c1S(OS(=O)(=O)c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-[4-[diphenyl-[2,4,6-tris(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate?
The InChIKey is IDONJNJTQRQZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F9O6S2/c1-21-16-24(48-20-29(45)49-32(3,4)5)17-22(2)30(21)51(25-12-8-6-9-13-25,26-14-10-7-11-15-26)50-52(46,47)31-27(34(39,40)41)18-23(33(36,37)38)19-28(31)35(42,43)44/h6-19H,20H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[diphenyl-[2,4,6-tris(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate?
tert-butyl 2-[4-[diphenyl-[2,4,6-tris(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate has a molecular weight of 782.74 g/mol, XLogP of 10.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[diphenyl-[2,4,6-tris(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-dimethylphenoxy]acetate is sourced from PubChem (CID 87492739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).