1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;triphenylsulfanium

C32H23F5O5S2 — CID 87123800

IUPAC1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;triphenylsulfanium
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc2ccccc2c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H9F5O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16,17)12(14(18,19)25(21,22)23)24-11(20)10-6-5-8-3-1-2-4-9(8)7-10/h1-15H;1-7,12H,(H,21,22,23)/q+1;/p-1
InChIKeyULHJIHPCZMCDDJ-UHFFFAOYSA-M
MW646.66 g/mol
LogP7.85
Rot. Bonds7

About 1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;triphenylsulfanium

1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;triphenylsulfanium (PubChem CID 87123800) has the molecular formula C32H23F5O5S2 and a molecular weight of 646.66 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;triphenylsulfanium
PubChem CID87123800
Molecular FormulaC32H23F5O5S2
Molecular Weight646.66 g/mol
Exact Mass646.09
IUPAC Name1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;triphenylsulfanium
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc2ccccc2c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H9F5O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16,17)12(14(18,19)25(21,22)23)24-11(20)10-6-5-8-3-1-2-4-9(8)7-10/h1-15H;1-7,12H,(H,21,22,23)/q+1;/p-1
InChIKeyULHJIHPCZMCDDJ-UHFFFAOYSA-M
XLogP7.85
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.66
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;triphenylsulfanium (CID 87123800) is 1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;triphenylsulfanium is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc2ccccc2c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;triphenylsulfanium?
The InChIKey is ULHJIHPCZMCDDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C14H9F5O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16,17)12(14(18,19)25(21,22)23)24-11(20)10-6-5-8-3-1-2-4-9(8)7-10/h1-15H;1-7,12H,(H,21,22,23)/q+1;/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;triphenylsulfanium?
1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;triphenylsulfanium has a molecular weight of 646.66 g/mol, XLogP of 7.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 87123800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).