1,2-ditert-butyl-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid

C21H27F3O3S2 — CID 162621988

IUPAC1,2-ditert-butyl-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid
SMILESCC(C)(C)c1cccc(Sc2ccccc2)c1C(C)(C)C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C20H26S.CHF3O3S/c1-19(2,3)16-13-10-14-17(18(16)20(4,5)6)21-15-11-8-7-9-12-15;2-1(3,4)8(5,6)7/h7-14H,1-6H3;(H,5,6,7)
InChIKeyRXSHRPHXHCUOLI-UHFFFAOYSA-N
MW448.57 g/mol
LogP6.83
Rot. Bonds2

About 1,2-ditert-butyl-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid

1,2-ditert-butyl-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid (PubChem CID 162621988) has the molecular formula C21H27F3O3S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1,2-ditert-butyl-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1,2-ditert-butyl-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid
PubChem CID162621988
Molecular FormulaC21H27F3O3S2
Molecular Weight448.57 g/mol
Exact Mass448.14
IUPAC Name1,2-ditert-butyl-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid
SMILESCC(C)(C)c1cccc(Sc2ccccc2)c1C(C)(C)C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C20H26S.CHF3O3S/c1-19(2,3)16-13-10-14-17(18(16)20(4,5)6)21-15-11-8-7-9-12-15;2-1(3,4)8(5,6)7/h7-14H,1-6H3;(H,5,6,7)
InChIKeyRXSHRPHXHCUOLI-UHFFFAOYSA-N
XLogP6.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-ditert-butyl-2,3-difluoro-5-phenylsulfanylbenzene
CID 153327256
1,2-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid
CID 171928092
N-(2-tert-butylphenyl)-N'-(2-phenylsulfanylphenyl)oxamide
CID 108515211
2,4-ditert-butyl-6-phenylsulfanylphenol
CID 12058921
1,1-difluoro-2-hydroxyethanesulfonic acid;phenylsulfanylbenzene
CID 171931419
1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenylsulfanylbenzene;toluene
CID 171922932
trifluoromethanesulfonic acid;1,2,3-tris(2-methoxyphenyl)-4-phenylsulfanylbenzene
CID 162622919
(2,6-ditert-butylphenyl) trifluoromethanesulfonate
CID 87391356
benzene;trifluoromethanesulfonic acid
CID 87157881
2,3-ditert-butylbenzoic acid
CID 19875149
2-(2,3-ditert-butylphenyl)phenol
CID 19881409
CID 11441475
CID 11441475

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid?
The IUPAC name of 1,2-ditert-butyl-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid (CID 162621988) is 1,2-ditert-butyl-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid.
What is the SMILES notation for 1,2-ditert-butyl-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid?
The canonical SMILES for 1,2-ditert-butyl-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid is CC(C)(C)c1cccc(Sc2ccccc2)c1C(C)(C)C.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1,2-ditert-butyl-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid?
The InChIKey is RXSHRPHXHCUOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26S.CHF3O3S/c1-19(2,3)16-13-10-14-17(18(16)20(4,5)6)21-15-11-8-7-9-12-15;2-1(3,4)8(5,6)7/h7-14H,1-6H3;(H,5,6,7).
What are the key properties of 1,2-ditert-butyl-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid?
1,2-ditert-butyl-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid has a molecular weight of 448.57 g/mol, XLogP of 6.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid is sourced from PubChem (CID 162621988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).