bis[4-(oxolan-2-yloxy)phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate

C28H29F3O7S2 — CID 18945731

IUPACbis[4-(oxolan-2-yloxy)phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)([O-])CC(F)(F)F.c1ccc([S+](c2ccc(OC3CCCO3)cc2)c2ccc(OC3CCCO3)cc2)cc1
InChIInChI=1S/C26H27O4S.C2H3F3O3S/c1-2-6-22(7-3-1)31(23-14-10-20(11-15-23)29-25-8-4-18-27-25)24-16-12-21(13-17-24)30-26-9-5-19-28-26;3-2(4,5)1-9(6,7)8/h1-3,6-7,10-17,25-26H,4-5,8-9,18-19H2;1H2,(H,6,7,8)/q+1;/p-1
InChIKeyKXRQXVBFYOTAJD-UHFFFAOYSA-M
MW598.66 g/mol
LogP5.91
Rot. Bonds8

About bis[4-(oxolan-2-yloxy)phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate

bis[4-(oxolan-2-yloxy)phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate (PubChem CID 18945731) has the molecular formula C28H29F3O7S2 and a molecular weight of 598.66 g/mol. Its IUPAC name is bis[4-(oxolan-2-yloxy)phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Namebis[4-(oxolan-2-yloxy)phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate
PubChem CID18945731
Molecular FormulaC28H29F3O7S2
Molecular Weight598.66 g/mol
Exact Mass598.13
IUPAC Namebis[4-(oxolan-2-yloxy)phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)([O-])CC(F)(F)F.c1ccc([S+](c2ccc(OC3CCCO3)cc2)c2ccc(OC3CCCO3)cc2)cc1
InChIInChI=1S/C26H27O4S.C2H3F3O3S/c1-2-6-22(7-3-1)31(23-14-10-20(11-15-23)29-25-8-4-18-27-25)24-16-12-21(13-17-24)30-26-9-5-19-28-26;3-2(4,5)1-9(6,7)8/h1-3,6-7,10-17,25-26H,4-5,8-9,18-19H2;1H2,(H,6,7,8)/q+1;/p-1
InChIKeyKXRQXVBFYOTAJD-UHFFFAOYSA-M
XLogP5.91
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-(oxolan-2-yloxy)phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate?
The IUPAC name of bis[4-(oxolan-2-yloxy)phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate (CID 18945731) is bis[4-(oxolan-2-yloxy)phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for bis[4-(oxolan-2-yloxy)phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate?
The canonical SMILES for bis[4-(oxolan-2-yloxy)phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate is O=S(=O)([O-])CC(F)(F)F.c1ccc([S+](c2ccc(OC3CCCO3)cc2)c2ccc(OC3CCCO3)cc2)cc1.
What is the InChIKey of bis[4-(oxolan-2-yloxy)phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate?
The InChIKey is KXRQXVBFYOTAJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H27O4S.C2H3F3O3S/c1-2-6-22(7-3-1)31(23-14-10-20(11-15-23)29-25-8-4-18-27-25)24-16-12-21(13-17-24)30-26-9-5-19-28-26;3-2(4,5)1-9(6,7)8/h1-3,6-7,10-17,25-26H,4-5,8-9,18-19H2;1H2,(H,6,7,8)/q+1;/p-1.
What are the key properties of bis[4-(oxolan-2-yloxy)phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate?
bis[4-(oxolan-2-yloxy)phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate has a molecular weight of 598.66 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(oxolan-2-yloxy)phenyl]-phenylsulfanium;2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 18945731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).