tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;2,2,2-trifluoroethanesulfonic acid

C30H33F3O9S2 — CID 173315276

IUPACtert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;2,2,2-trifluoroethanesulfonic acid
SMILESCC(C)(C)OC(=O)Oc1cccc(-c2cccc(S)c2-c2cccc(OC(=O)OC(C)(C)C)c2)c1.O=S(=O)(O)CC(F)(F)F
InChIInChI=1S/C28H30O6S.C2H3F3O3S/c1-27(2,3)33-25(29)31-20-12-7-10-18(16-20)22-14-9-15-23(35)24(22)19-11-8-13-21(17-19)32-26(30)34-28(4,5)6;3-2(4,5)1-9(6,7)8/h7-17,35H,1-6H3;1H2,(H,6,7,8)
InChIKeyKRJAAQYSSBIGSM-UHFFFAOYSA-N
MW658.71 g/mol
LogP8.37
Rot. Bonds5

About tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;2,2,2-trifluoroethanesulfonic acid

tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;2,2,2-trifluoroethanesulfonic acid (PubChem CID 173315276) has the molecular formula C30H33F3O9S2 and a molecular weight of 658.71 g/mol. Its IUPAC name is tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;2,2,2-trifluoroethanesulfonic acid.

Molecular Properties

Compound Nametert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;2,2,2-trifluoroethanesulfonic acid
PubChem CID173315276
Molecular FormulaC30H33F3O9S2
Molecular Weight658.71 g/mol
Exact Mass658.15
IUPAC Nametert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;2,2,2-trifluoroethanesulfonic acid
SMILESCC(C)(C)OC(=O)Oc1cccc(-c2cccc(S)c2-c2cccc(OC(=O)OC(C)(C)C)c2)c1.O=S(=O)(O)CC(F)(F)F
InChIInChI=1S/C28H30O6S.C2H3F3O3S/c1-27(2,3)33-25(29)31-20-12-7-10-18(16-20)22-14-9-15-23(35)24(22)19-11-8-13-21(17-19)32-26(30)34-28(4,5)6;3-2(4,5)1-9(6,7)8/h7-17,35H,1-6H3;1H2,(H,6,7,8)
InChIKeyKRJAAQYSSBIGSM-UHFFFAOYSA-N
XLogP8.37
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.71
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;2,2,2-trifluoroethanesulfonic acid?
The IUPAC name of tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;2,2,2-trifluoroethanesulfonic acid (CID 173315276) is tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;2,2,2-trifluoroethanesulfonic acid.
What is the SMILES notation for tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;2,2,2-trifluoroethanesulfonic acid?
The canonical SMILES for tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;2,2,2-trifluoroethanesulfonic acid is CC(C)(C)OC(=O)Oc1cccc(-c2cccc(S)c2-c2cccc(OC(=O)OC(C)(C)C)c2)c1.O=S(=O)(O)CC(F)(F)F.
What is the InChIKey of tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;2,2,2-trifluoroethanesulfonic acid?
The InChIKey is KRJAAQYSSBIGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O6S.C2H3F3O3S/c1-27(2,3)33-25(29)31-20-12-7-10-18(16-20)22-14-9-15-23(35)24(22)19-11-8-13-21(17-19)32-26(30)34-28(4,5)6;3-2(4,5)1-9(6,7)8/h7-17,35H,1-6H3;1H2,(H,6,7,8).
What are the key properties of tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;2,2,2-trifluoroethanesulfonic acid?
tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;2,2,2-trifluoroethanesulfonic acid has a molecular weight of 658.71 g/mol, XLogP of 8.37, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-[2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-3-sulfanylphenyl]phenyl] carbonate;2,2,2-trifluoroethanesulfonic acid is sourced from PubChem (CID 173315276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).