tris(4-tert-butylbenzenethiol);tris(trifluoromethanesulfonic acid)

C33H45F9O9S6 — CID 171928111

IUPACtris(4-tert-butylbenzenethiol);tris(trifluoromethanesulfonic acid)
SMILESCC(C)(C)c1ccc(S)cc1.CC(C)(C)c1ccc(S)cc1.CC(C)(C)c1ccc(S)cc1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/3C10H14S.3CHF3O3S/c3*1-10(2,3)8-4-6-9(11)7-5-8;3*2-1(3,4)8(5,6)7/h3*4-7,11H,1-3H3;3*(H,5,6,7)
InChIKeyFHZCSCQWEHGBQY-UHFFFAOYSA-N
MW949.10 g/mol
LogP11.00
Rot. Bonds

About tris(4-tert-butylbenzenethiol);tris(trifluoromethanesulfonic acid)

tris(4-tert-butylbenzenethiol);tris(trifluoromethanesulfonic acid) (PubChem CID 171928111) has the molecular formula C33H45F9O9S6 and a molecular weight of 949.10 g/mol. Its IUPAC name is tris(4-tert-butylbenzenethiol);tris(trifluoromethanesulfonic acid).

Molecular Properties

Compound Nametris(4-tert-butylbenzenethiol);tris(trifluoromethanesulfonic acid)
PubChem CID171928111
Molecular FormulaC33H45F9O9S6
Molecular Weight949.10 g/mol
Exact Mass948.12
IUPAC Nametris(4-tert-butylbenzenethiol);tris(trifluoromethanesulfonic acid)
SMILESCC(C)(C)c1ccc(S)cc1.CC(C)(C)c1ccc(S)cc1.CC(C)(C)c1ccc(S)cc1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/3C10H14S.3CHF3O3S/c3*1-10(2,3)8-4-6-9(11)7-5-8;3*2-1(3,4)8(5,6)7/h3*4-7,11H,1-3H3;3*(H,5,6,7)
InChIKeyFHZCSCQWEHGBQY-UHFFFAOYSA-N
XLogP11.00
TPSA163.11 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.10
LogP ≤ 511.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methylpropan-2-yl)oxy]benzenethiol;trifluoromethanesulfonic acid
CID 171923746
ethane;1,1,1-trifluoro-2-(4-sulfanylphenyl)propan-2-ol
CID 171099400
methanethiol;trifluoromethanesulfonic acid
CID 171923949
3-methylbenzenethiol;trifluoromethanesulfonic acid
CID 171924190
naphthalene-2-thiol;trifluoromethanesulfonic acid
CID 162622443
1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;tris(4-tert-butylphenyl)phosphane
CID 171922881
1,1'-biphenyl;4-(2-methylpropyl)benzenethiol;trifluoromethanesulfonic acid
CID 173055994
1-(1,1-difluoroethyl)-4-methylsulfonylbenzene
CID 116841572
(4-tert-butylphenyl)-diphenylsulfanium;2,2-difluoro-2-sulfoacetic acid
CID 157480954
4-(trifluoromethyl)benzenethiol;pentahydrofluoride
CID 175479742
trifluoromethanesulfonic acid;2,3,4-trimethylbenzenethiol
CID 175799159
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295

Frequently Asked Questions

What is the IUPAC name of tris(4-tert-butylbenzenethiol);tris(trifluoromethanesulfonic acid)?
The IUPAC name of tris(4-tert-butylbenzenethiol);tris(trifluoromethanesulfonic acid) (CID 171928111) is tris(4-tert-butylbenzenethiol);tris(trifluoromethanesulfonic acid).
What is the SMILES notation for tris(4-tert-butylbenzenethiol);tris(trifluoromethanesulfonic acid)?
The canonical SMILES for tris(4-tert-butylbenzenethiol);tris(trifluoromethanesulfonic acid) is CC(C)(C)c1ccc(S)cc1.CC(C)(C)c1ccc(S)cc1.CC(C)(C)c1ccc(S)cc1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of tris(4-tert-butylbenzenethiol);tris(trifluoromethanesulfonic acid)?
The InChIKey is FHZCSCQWEHGBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H14S.3CHF3O3S/c3*1-10(2,3)8-4-6-9(11)7-5-8;3*2-1(3,4)8(5,6)7/h3*4-7,11H,1-3H3;3*(H,5,6,7).
What are the key properties of tris(4-tert-butylbenzenethiol);tris(trifluoromethanesulfonic acid)?
tris(4-tert-butylbenzenethiol);tris(trifluoromethanesulfonic acid) has a molecular weight of 949.10 g/mol, XLogP of 11.00, 0 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-tert-butylbenzenethiol);tris(trifluoromethanesulfonic acid) is sourced from PubChem (CID 171928111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).