2-(4-diphenylsulfoniophenoxy)-1,1,1,3,3-pentafluoropropane-2-sulfonate

C21H15F5O4S2 — CID 87186528

IUPAC2-(4-diphenylsulfoniophenoxy)-1,1,1,3,3-pentafluoropropane-2-sulfonate
SMILESO=S(=O)([O-])C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)(C(F)F)C(F)(F)F
InChIInChI=1S/C21H15F5O4S2/c22-19(23)20(21(24,25)26,32(27,28)29)30-15-11-13-18(14-12-15)31(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,19H
InChIKeyGQIVUTHQJAHBKR-UHFFFAOYSA-N
MW490.47 g/mol
LogP5.23
Rot. Bonds7

About 2-(4-diphenylsulfoniophenoxy)-1,1,1,3,3-pentafluoropropane-2-sulfonate

2-(4-diphenylsulfoniophenoxy)-1,1,1,3,3-pentafluoropropane-2-sulfonate (PubChem CID 87186528) has the molecular formula C21H15F5O4S2 and a molecular weight of 490.47 g/mol. Its IUPAC name is 2-(4-diphenylsulfoniophenoxy)-1,1,1,3,3-pentafluoropropane-2-sulfonate.

Molecular Properties

Compound Name2-(4-diphenylsulfoniophenoxy)-1,1,1,3,3-pentafluoropropane-2-sulfonate
PubChem CID87186528
Molecular FormulaC21H15F5O4S2
Molecular Weight490.47 g/mol
Exact Mass490.03
IUPAC Name2-(4-diphenylsulfoniophenoxy)-1,1,1,3,3-pentafluoropropane-2-sulfonate
SMILESO=S(=O)([O-])C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)(C(F)F)C(F)(F)F
InChIInChI=1S/C21H15F5O4S2/c22-19(23)20(21(24,25)26,32(27,28)29)30-15-11-13-18(14-12-15)31(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,19H
InChIKeyGQIVUTHQJAHBKR-UHFFFAOYSA-N
XLogP5.23
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.47
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(4-diphenylsulfoniophenoxy)-1,1,1,3,3-pentafluoropropane-2-sulfonate?
The IUPAC name of 2-(4-diphenylsulfoniophenoxy)-1,1,1,3,3-pentafluoropropane-2-sulfonate (CID 87186528) is 2-(4-diphenylsulfoniophenoxy)-1,1,1,3,3-pentafluoropropane-2-sulfonate.
What is the SMILES notation for 2-(4-diphenylsulfoniophenoxy)-1,1,1,3,3-pentafluoropropane-2-sulfonate?
The canonical SMILES for 2-(4-diphenylsulfoniophenoxy)-1,1,1,3,3-pentafluoropropane-2-sulfonate is O=S(=O)([O-])C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)(C(F)F)C(F)(F)F.
What is the InChIKey of 2-(4-diphenylsulfoniophenoxy)-1,1,1,3,3-pentafluoropropane-2-sulfonate?
The InChIKey is GQIVUTHQJAHBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5O4S2/c22-19(23)20(21(24,25)26,32(27,28)29)30-15-11-13-18(14-12-15)31(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,19H.
What are the key properties of 2-(4-diphenylsulfoniophenoxy)-1,1,1,3,3-pentafluoropropane-2-sulfonate?
2-(4-diphenylsulfoniophenoxy)-1,1,1,3,3-pentafluoropropane-2-sulfonate has a molecular weight of 490.47 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-diphenylsulfoniophenoxy)-1,1,1,3,3-pentafluoropropane-2-sulfonate is sourced from PubChem (CID 87186528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).