[tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate

C31H39F3O6S2 — CID 15375190

IUPAC[tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESCC(C)(C)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C31H39F3O6S2/c1-28(2,3)37-22-10-16-25(17-11-22)41(40-42(35,36)31(32,33)34,26-18-12-23(13-19-26)38-29(4,5)6)27-20-14-24(15-21-27)39-30(7,8)9/h10-21H,1-9H3
InChIKeyYJAVJBNYDMFOON-UHFFFAOYSA-N
MW628.77 g/mol
LogP9.28
Rot. Bonds8

About [tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate

[tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate (PubChem CID 15375190) has the molecular formula C31H39F3O6S2 and a molecular weight of 628.77 g/mol. Its IUPAC name is [tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate
PubChem CID15375190
Molecular FormulaC31H39F3O6S2
Molecular Weight628.77 g/mol
Exact Mass628.21
IUPAC Name[tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESCC(C)(C)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C31H39F3O6S2/c1-28(2,3)37-22-10-16-25(17-11-22)41(40-42(35,36)31(32,33)34,26-18-12-23(13-19-26)38-29(4,5)6)27-20-14-24(15-21-27)39-30(7,8)9/h10-21H,1-9H3
InChIKeyYJAVJBNYDMFOON-UHFFFAOYSA-N
XLogP9.28
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate (CID 15375190) is [tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate is CC(C)(C)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1.
What is the InChIKey of [tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is YJAVJBNYDMFOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3O6S2/c1-28(2,3)37-22-10-16-25(17-11-22)41(40-42(35,36)31(32,33)34,26-18-12-23(13-19-26)38-29(4,5)6)27-20-14-24(15-21-27)39-30(7,8)9/h10-21H,1-9H3.
What are the key properties of [tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate?
[tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 628.77 g/mol, XLogP of 9.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [tris[4-[(2-methylpropan-2-yl)oxy]phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 15375190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).