1,2-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid

C33H35F3O5S2 — CID 171928092

IUPAC1,2-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid
SMILESCC(C)(C)Oc1ccc(-c2cccc(Sc3ccccc3)c2-c2ccc(OC(C)(C)C)cc2)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C32H34O2S.CHF3O3S/c1-31(2,3)33-25-19-15-23(16-20-25)28-13-10-14-29(35-27-11-8-7-9-12-27)30(28)24-17-21-26(22-18-24)34-32(4,5)6;2-1(3,4)8(5,6)7/h7-22H,1-6H3;(H,5,6,7)
InChIKeyCQXLWPCOSXWEGJ-UHFFFAOYSA-N
MW632.77 g/mol
LogP9.92
Rot. Bonds6

About 1,2-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid

1,2-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid (PubChem CID 171928092) has the molecular formula C33H35F3O5S2 and a molecular weight of 632.77 g/mol. Its IUPAC name is 1,2-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1,2-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid
PubChem CID171928092
Molecular FormulaC33H35F3O5S2
Molecular Weight632.77 g/mol
Exact Mass632.19
IUPAC Name1,2-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid
SMILESCC(C)(C)Oc1ccc(-c2cccc(Sc3ccccc3)c2-c2ccc(OC(C)(C)C)cc2)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C32H34O2S.CHF3O3S/c1-31(2,3)33-25-19-15-23(16-20-25)28-13-10-14-29(35-27-11-8-7-9-12-27)30(28)24-17-21-26(22-18-24)34-32(4,5)6;2-1(3,4)8(5,6)7/h7-22H,1-6H3;(H,5,6,7)
InChIKeyCQXLWPCOSXWEGJ-UHFFFAOYSA-N
XLogP9.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid?
The IUPAC name of 1,2-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid (CID 171928092) is 1,2-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid.
What is the SMILES notation for 1,2-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid?
The canonical SMILES for 1,2-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid is CC(C)(C)Oc1ccc(-c2cccc(Sc3ccccc3)c2-c2ccc(OC(C)(C)C)cc2)cc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1,2-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid?
The InChIKey is CQXLWPCOSXWEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O2S.CHF3O3S/c1-31(2,3)33-25-19-15-23(16-20-25)28-13-10-14-29(35-27-11-8-7-9-12-27)30(28)24-17-21-26(22-18-24)34-32(4,5)6;2-1(3,4)8(5,6)7/h7-22H,1-6H3;(H,5,6,7).
What are the key properties of 1,2-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid?
1,2-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid has a molecular weight of 632.77 g/mol, XLogP of 9.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid is sourced from PubChem (CID 171928092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).