(4-tert-butylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate

C36H31F5O5S2 — CID 87123924

IUPAC(4-tert-butylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc2ccccc2c1
InChIInChI=1S/C22H23S.C14H9F5O5S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;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/h4-17H,1-3H3;1-7,12H,(H,21,22,23)/q+1;/p-1
InChIKeyBMFKLACMKYGJIT-UHFFFAOYSA-M
MW702.76 g/mol
LogP9.15
Rot. Bonds7

About (4-tert-butylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate

(4-tert-butylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate (PubChem CID 87123924) has the molecular formula C36H31F5O5S2 and a molecular weight of 702.76 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate.

Molecular Properties

Compound Name(4-tert-butylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate
PubChem CID87123924
Molecular FormulaC36H31F5O5S2
Molecular Weight702.76 g/mol
Exact Mass702.15
IUPAC Name(4-tert-butylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc2ccccc2c1
InChIInChI=1S/C22H23S.C14H9F5O5S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;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/h4-17H,1-3H3;1-7,12H,(H,21,22,23)/q+1;/p-1
InChIKeyBMFKLACMKYGJIT-UHFFFAOYSA-M
XLogP9.15
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.76
LogP ≤ 59.15
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 (4-tert-butylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate?
The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate (CID 87123924) is (4-tert-butylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate.
What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate?
The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1ccc2ccccc2c1.
What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate?
The InChIKey is BMFKLACMKYGJIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23S.C14H9F5O5S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;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/h4-17H,1-3H3;1-7,12H,(H,21,22,23)/q+1;/p-1.
What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate?
(4-tert-butylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate has a molecular weight of 702.76 g/mol, XLogP of 9.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(naphthalene-2-carbonyloxy)propane-1-sulfonate is sourced from PubChem (CID 87123924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).