2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate

C64H73F3O10S4 — CID 159409613

IUPAC2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C1C2CC3CC1CC(C(=O)OCCS(=O)(=O)[O-])(C3)C2
InChIInChI=1S/C29H33F3O4S2.C22H23S.C13H18O6S/c1-27(2,3)20-7-13-23(14-8-20)37(24-15-9-21(10-16-24)28(4,5)6)25-17-11-22(12-18-25)36-26(29(30,31)32)19-38(33,34)35;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;14-11-9-3-8-4-10(11)7-13(5-8,6-9)12(15)19-1-2-20(16,17)18/h7-18,26H,19H2,1-6H3;4-17H,1-3H3;8-10H,1-7H2,(H,16,17,18)/q;+1;/p-1
InChIKeyLOKHOMDEYCAFHV-UHFFFAOYSA-M
MW1187.54 g/mol
LogP13.78
Rot. Bonds14

About 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate

2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate (PubChem CID 159409613) has the molecular formula C64H73F3O10S4 and a molecular weight of 1187.54 g/mol. Its IUPAC name is 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate.

Molecular Properties

Compound Name2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate
PubChem CID159409613
Molecular FormulaC64H73F3O10S4
Molecular Weight1187.54 g/mol
Exact Mass1186.40
IUPAC Name2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C1C2CC3CC1CC(C(=O)OCCS(=O)(=O)[O-])(C3)C2
InChIInChI=1S/C29H33F3O4S2.C22H23S.C13H18O6S/c1-27(2,3)20-7-13-23(14-8-20)37(24-15-9-21(10-16-24)28(4,5)6)25-17-11-22(12-18-25)36-26(29(30,31)32)19-38(33,34)35;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;14-11-9-3-8-4-10(11)7-13(5-8,6-9)12(15)19-1-2-20(16,17)18/h7-18,26H,19H2,1-6H3;4-17H,1-3H3;8-10H,1-7H2,(H,16,17,18)/q;+1;/p-1
InChIKeyLOKHOMDEYCAFHV-UHFFFAOYSA-M
XLogP13.78
TPSA167.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.54
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate?
The IUPAC name of 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate (CID 159409613) is 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate.
What is the SMILES notation for 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate?
The canonical SMILES for 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate is CC(C)(C)c1ccc([S+](c2ccc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C1C2CC3CC1CC(C(=O)OCCS(=O)(=O)[O-])(C3)C2.
What is the InChIKey of 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate?
The InChIKey is LOKHOMDEYCAFHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H33F3O4S2.C22H23S.C13H18O6S/c1-27(2,3)20-7-13-23(14-8-20)37(24-15-9-21(10-16-24)28(4,5)6)25-17-11-22(12-18-25)36-26(29(30,31)32)19-38(33,34)35;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;14-11-9-3-8-4-10(11)7-13(5-8,6-9)12(15)19-1-2-20(16,17)18/h7-18,26H,19H2,1-6H3;4-17H,1-3H3;8-10H,1-7H2,(H,16,17,18)/q;+1;/p-1.
What are the key properties of 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate?
2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate has a molecular weight of 1187.54 g/mol, XLogP of 13.78, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate is sourced from PubChem (CID 159409613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).