bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate

C41H54O4S2 — CID 87573349

IUPACbis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccc(O)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1
InChIInChI=1S/C26H30OS.C15H24O3S/c1-25(2,3)19-7-13-22(14-8-19)28(24-17-11-21(27)12-18-24)23-15-9-20(10-16-23)26(4,5)6;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h7-18H,1-6H3;7-11H,1-6H3,(H,16,17,18)
InChIKeyUNEVDQZDDNUFBW-UHFFFAOYSA-N
MW675.01 g/mol
LogP11.04
Rot. Bonds7

About bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate

bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 87573349) has the molecular formula C41H54O4S2 and a molecular weight of 675.01 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID87573349
Molecular FormulaC41H54O4S2
Molecular Weight675.01 g/mol
Exact Mass674.35
IUPAC Namebis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccc(O)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1
InChIInChI=1S/C26H30OS.C15H24O3S/c1-25(2,3)19-7-13-22(14-8-19)28(24-17-11-21(27)12-18-24)23-15-9-20(10-16-23)26(4,5)6;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h7-18H,1-6H3;7-11H,1-6H3,(H,16,17,18)
InChIKeyUNEVDQZDDNUFBW-UHFFFAOYSA-N
XLogP11.04
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.01
LogP ≤ 511.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate (CID 87573349) is bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)(C)c1ccc([S+](c2ccc(O)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.
What is the InChIKey of bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is UNEVDQZDDNUFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30OS.C15H24O3S/c1-25(2,3)19-7-13-22(14-8-19)28(24-17-11-21(27)12-18-24)23-15-9-20(10-16-23)26(4,5)6;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h7-18H,1-6H3;7-11H,1-6H3,(H,16,17,18).
What are the key properties of bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate?
bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 675.01 g/mol, XLogP of 11.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 87573349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).