[4-(2-phenylphenyl)phenyl]sulfanyl trifluoromethanesulfonate

C19H13F3O3S2 — CID 142735421

IUPAC[4-(2-phenylphenyl)phenyl]sulfanyl trifluoromethanesulfonate
SMILESO=S(=O)(OSc1ccc(-c2ccccc2-c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C19H13F3O3S2/c20-19(21,22)27(23,24)25-26-16-12-10-15(11-13-16)18-9-5-4-8-17(18)14-6-2-1-3-7-14/h1-13H
InChIKeyMGLVNKZIOKLWTN-UHFFFAOYSA-N
MW410.44 g/mol
LogP5.89
Rot. Bonds5

About [4-(2-phenylphenyl)phenyl]sulfanyl trifluoromethanesulfonate

[4-(2-phenylphenyl)phenyl]sulfanyl trifluoromethanesulfonate (PubChem CID 142735421) has the molecular formula C19H13F3O3S2 and a molecular weight of 410.44 g/mol. Its IUPAC name is [4-(2-phenylphenyl)phenyl]sulfanyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(2-phenylphenyl)phenyl]sulfanyl trifluoromethanesulfonate
PubChem CID142735421
Molecular FormulaC19H13F3O3S2
Molecular Weight410.44 g/mol
Exact Mass410.03
IUPAC Name[4-(2-phenylphenyl)phenyl]sulfanyl trifluoromethanesulfonate
SMILESO=S(=O)(OSc1ccc(-c2ccccc2-c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C19H13F3O3S2/c20-19(21,22)27(23,24)25-26-16-12-10-15(11-13-16)18-9-5-4-8-17(18)14-6-2-1-3-7-14/h1-13H
InChIKeyMGLVNKZIOKLWTN-UHFFFAOYSA-N
XLogP5.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.44
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)sulfanyl trifluoromethanesulfonate
CID 12963236
(4-nitrophenyl)sulfanyl trifluoromethanesulfonate
CID 12963238
[bis(2-phenylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 154635951
(4-methoxy-2,3-diphenylphenyl)sulfanyl trifluoromethanesulfonate
CID 142712288
1-phenyl-2-(4-phenylsulfanylphenyl)benzene
CID 21416504
tert-butyl 2-(2,3-diphenylphenyl)sulfanyloxyacetate;trifluoromethanesulfonic acid
CID 171924172
[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801
[4-(2-phenyl-N-(2-phenylphenyl)anilino)phenyl] trifluoromethanesulfonate
CID 118006048
azane;(4-phenylphenyl)methyl trifluoromethanesulfonate
CID 175496971
azulene-1-sulfonic acid
CID 159727462
1-cyclohexyl-4-(2-phenylphenyl)benzene;sulfane;trifluoromethanesulfonic acid
CID 174583344
methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 87553896

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylphenyl)phenyl]sulfanyl trifluoromethanesulfonate?
The IUPAC name of [4-(2-phenylphenyl)phenyl]sulfanyl trifluoromethanesulfonate (CID 142735421) is [4-(2-phenylphenyl)phenyl]sulfanyl trifluoromethanesulfonate.
What is the SMILES notation for [4-(2-phenylphenyl)phenyl]sulfanyl trifluoromethanesulfonate?
The canonical SMILES for [4-(2-phenylphenyl)phenyl]sulfanyl trifluoromethanesulfonate is O=S(=O)(OSc1ccc(-c2ccccc2-c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of [4-(2-phenylphenyl)phenyl]sulfanyl trifluoromethanesulfonate?
The InChIKey is MGLVNKZIOKLWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3O3S2/c20-19(21,22)27(23,24)25-26-16-12-10-15(11-13-16)18-9-5-4-8-17(18)14-6-2-1-3-7-14/h1-13H.
What are the key properties of [4-(2-phenylphenyl)phenyl]sulfanyl trifluoromethanesulfonate?
[4-(2-phenylphenyl)phenyl]sulfanyl trifluoromethanesulfonate has a molecular weight of 410.44 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylphenyl)phenyl]sulfanyl trifluoromethanesulfonate is sourced from PubChem (CID 142735421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).