2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium

C32H29F5O6S2 — CID 23149382

IUPAC2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C22H23OS.C10H7F5O5S/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h4-17H,1-3H3;1-5,8H,(H,17,18,19)/q+1;/p-1
InChIKeyXJVKHYGMEVIETD-UHFFFAOYSA-M
MW668.70 g/mol
LogP7.87
Rot. Bonds8

About 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium

2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium (PubChem CID 23149382) has the molecular formula C32H29F5O6S2 and a molecular weight of 668.70 g/mol. Its IUPAC name is 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
PubChem CID23149382
Molecular FormulaC32H29F5O6S2
Molecular Weight668.70 g/mol
Exact Mass668.13
IUPAC Name2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C22H23OS.C10H7F5O5S/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h4-17H,1-3H3;1-5,8H,(H,17,18,19)/q+1;/p-1
InChIKeyXJVKHYGMEVIETD-UHFFFAOYSA-M
XLogP7.87
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.70
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
The IUPAC name of 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium (CID 23149382) is 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
The canonical SMILES for 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium is CC(C)(C)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-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
The InChIKey is XJVKHYGMEVIETD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23OS.C10H7F5O5S/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h4-17H,1-3H3;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-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium?
2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium has a molecular weight of 668.70 g/mol, XLogP of 7.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 23149382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).