(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-methoxy-2-oxoethanesulfonate

C25H26F2O5S2 — CID 87123788

IUPAC(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-methoxy-2-oxoethanesulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.COC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C22H23S.C3H4F2O5S/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;1-10-2(6)3(4,5)11(7,8)9/h4-17H,1-3H3;1H3,(H,7,8,9)/q+1;/p-1
InChIKeyHZDVSPHTOLDOTQ-UHFFFAOYSA-M
MW508.61 g/mol
LogP5.38
Rot. Bonds5

About (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-methoxy-2-oxoethanesulfonate

(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-methoxy-2-oxoethanesulfonate (PubChem CID 87123788) has the molecular formula C25H26F2O5S2 and a molecular weight of 508.61 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-methoxy-2-oxoethanesulfonate.

Molecular Properties

Compound Name(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-methoxy-2-oxoethanesulfonate
PubChem CID87123788
Molecular FormulaC25H26F2O5S2
Molecular Weight508.61 g/mol
Exact Mass508.12
IUPAC Name(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-methoxy-2-oxoethanesulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.COC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C22H23S.C3H4F2O5S/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;1-10-2(6)3(4,5)11(7,8)9/h4-17H,1-3H3;1H3,(H,7,8,9)/q+1;/p-1
InChIKeyHZDVSPHTOLDOTQ-UHFFFAOYSA-M
XLogP5.38
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 55.38
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-difluoro-2-methoxy-2-oxoethanesulfonate?
The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-methoxy-2-oxoethanesulfonate (CID 87123788) is (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-methoxy-2-oxoethanesulfonate.
What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-methoxy-2-oxoethanesulfonate?
The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-methoxy-2-oxoethanesulfonate is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.COC(=O)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-methoxy-2-oxoethanesulfonate?
The InChIKey is HZDVSPHTOLDOTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23S.C3H4F2O5S/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;1-10-2(6)3(4,5)11(7,8)9/h4-17H,1-3H3;1H3,(H,7,8,9)/q+1;/p-1.
What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-methoxy-2-oxoethanesulfonate?
(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-methoxy-2-oxoethanesulfonate has a molecular weight of 508.61 g/mol, XLogP of 5.38, 5 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-difluoro-2-methoxy-2-oxoethanesulfonate is sourced from PubChem (CID 87123788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).