2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium

C32H25F5O7S2 — CID 23149408

About 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium

2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium (PubChem CID 23149408) has the molecular formula C32H25F5O7S2 and a molecular weight of 680.67 g/mol. Its IUPAC name is 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium.

Molecular Properties

• Compound Name: 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
• PubChem CID: 23149408
• Molecular Formula: C32H25F5O7S2
• Molecular Weight: 680.67 g/mol
• Exact Mass: 680.10
• IUPAC Name: 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
• SMILES: C=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccccc1
• InChI: InChI=1S/C22H19O2S.C10H7F5O5S/c1-17(2)22(23)24-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h3-16H,1H2,2H3;1-5,8H,(H,17,18,19)/q+1;/p-1
• InChIKey: XMHSQXUJLHEPID-UHFFFAOYSA-M
• XLogP: 7.18
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.67
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium?

The IUPAC name of 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium (CID 23149408) is 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium.

What is the SMILES notation for 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium?

The canonical SMILES for 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium is C=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccccc1.

What is the InChIKey of 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium?

The InChIKey is XMHSQXUJLHEPID-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19O2S.C10H7F5O5S/c1-17(2)22(23)24-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h3-16H,1H2,2H3;1-5,8H,(H,17,18,19)/q+1;/p-1.

What are the key properties of 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium?

2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium has a molecular weight of 680.67 g/mol, XLogP of 7.18, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 23149408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).