2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium

C26H24F6O6S2 — CID 157189636

IUPAC2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
SMILESFC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H16F3OS.C10H9F3O5S/c17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;11-10(12,13)8(6-19(15,16)17)18-9(14)7-4-2-1-3-5-7/h1-2,5-8H,3-4,9-11H2;1-5,8H,6H2,(H,15,16,17)/q+1;/p-1
InChIKeyAPNVJYIHGPUHLO-UHFFFAOYSA-M
MW610.59 g/mol
LogP5.87
Rot. Bonds7

About 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium

2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium (PubChem CID 157189636) has the molecular formula C26H24F6O6S2 and a molecular weight of 610.59 g/mol. Its IUPAC name is 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium.

Molecular Properties

Compound Name2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
PubChem CID157189636
Molecular FormulaC26H24F6O6S2
Molecular Weight610.59 g/mol
Exact Mass610.09
IUPAC Name2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
SMILESFC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H16F3OS.C10H9F3O5S/c17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;11-10(12,13)8(6-19(15,16)17)18-9(14)7-4-2-1-3-5-7/h1-2,5-8H,3-4,9-11H2;1-5,8H,6H2,(H,15,16,17)/q+1;/p-1
InChIKeyAPNVJYIHGPUHLO-UHFFFAOYSA-M
XLogP5.87
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.59
LogP ≤ 55.87
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
The IUPAC name of 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium (CID 157189636) is 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium.
What is the SMILES notation for 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
The canonical SMILES for 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium is FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccccc1.
What is the InChIKey of 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
The InChIKey is APNVJYIHGPUHLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16F3OS.C10H9F3O5S/c17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;11-10(12,13)8(6-19(15,16)17)18-9(14)7-4-2-1-3-5-7/h1-2,5-8H,3-4,9-11H2;1-5,8H,6H2,(H,15,16,17)/q+1;/p-1.
What are the key properties of 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium?
2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium has a molecular weight of 610.59 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxy-3,3,3-trifluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium is sourced from PubChem (CID 157189636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).