tert-butyl 2-(2,3-diphenylphenyl)sulfanyloxyacetate;trifluoromethanesulfonic acid

C25H25F3O6S2 — CID 171924172

IUPACtert-butyl 2-(2,3-diphenylphenyl)sulfanyloxyacetate;trifluoromethanesulfonic acid
SMILESCC(C)(C)OC(=O)COSc1cccc(-c2ccccc2)c1-c1ccccc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C24H24O3S.CHF3O3S/c1-24(2,3)27-22(25)17-26-28-21-16-10-15-20(18-11-6-4-7-12-18)23(21)19-13-8-5-9-14-19;2-1(3,4)8(5,6)7/h4-16H,17H2,1-3H3;(H,5,6,7)
InChIKeyHJBOJJIHWBLFOA-UHFFFAOYSA-N
MW542.60 g/mol
LogP6.78
Rot. Bonds6

About tert-butyl 2-(2,3-diphenylphenyl)sulfanyloxyacetate;trifluoromethanesulfonic acid

tert-butyl 2-(2,3-diphenylphenyl)sulfanyloxyacetate;trifluoromethanesulfonic acid (PubChem CID 171924172) has the molecular formula C25H25F3O6S2 and a molecular weight of 542.60 g/mol. Its IUPAC name is tert-butyl 2-(2,3-diphenylphenyl)sulfanyloxyacetate;trifluoromethanesulfonic acid.

Molecular Properties

Compound Nametert-butyl 2-(2,3-diphenylphenyl)sulfanyloxyacetate;trifluoromethanesulfonic acid
PubChem CID171924172
Molecular FormulaC25H25F3O6S2
Molecular Weight542.60 g/mol
Exact Mass542.10
IUPAC Nametert-butyl 2-(2,3-diphenylphenyl)sulfanyloxyacetate;trifluoromethanesulfonic acid
SMILESCC(C)(C)OC(=O)COSc1cccc(-c2ccccc2)c1-c1ccccc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C24H24O3S.CHF3O3S/c1-24(2,3)27-22(25)17-26-28-21-16-10-15-20(18-11-6-4-7-12-18)23(21)19-13-8-5-9-14-19;2-1(3,4)8(5,6)7/h4-16H,17H2,1-3H3;(H,5,6,7)
InChIKeyHJBOJJIHWBLFOA-UHFFFAOYSA-N
XLogP6.78
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-3-sulfanylphenyl]phenoxy]acetate;trifluoromethanesulfonic acid
CID 173327690
1,2-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid
CID 171928092
[4-(2-phenylphenyl)phenyl]sulfanyl trifluoromethanesulfonate
CID 142735421
tert-butyl 2-[4-(9,10-diphenylanthracen-1-yl)-2,6-dimethylphenoxy]acetate
CID 150001889
5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenylphenyl]-6-oxopyran-2-carboxylic acid
CID 175572490
(4-methoxy-2,3-diphenylphenyl)sulfanyl trifluoromethanesulfonate
CID 142712288
(2,3-diphenylphenyl) thiohypofluorite
CID 151424182
tert-butyl 3-amino-3-(3-phenylphenyl)propanoate
CID 90850657
tert-butyl (3R)-3-amino-3-(4-phenylphenyl)propanoate
CID 131888301
tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate
CID 86627028
1-[4-[4-(2,3-diphenylphenyl)sulfanylphenyl]sulfanylphenyl]sulfanyl-2,3-diphenylbenzene
CID 152689266
(2,3-diphenylphenyl) thiohypofluorite;fluoroform
CID 171927851

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,3-diphenylphenyl)sulfanyloxyacetate;trifluoromethanesulfonic acid?
The IUPAC name of tert-butyl 2-(2,3-diphenylphenyl)sulfanyloxyacetate;trifluoromethanesulfonic acid (CID 171924172) is tert-butyl 2-(2,3-diphenylphenyl)sulfanyloxyacetate;trifluoromethanesulfonic acid.
What is the SMILES notation for tert-butyl 2-(2,3-diphenylphenyl)sulfanyloxyacetate;trifluoromethanesulfonic acid?
The canonical SMILES for tert-butyl 2-(2,3-diphenylphenyl)sulfanyloxyacetate;trifluoromethanesulfonic acid is CC(C)(C)OC(=O)COSc1cccc(-c2ccccc2)c1-c1ccccc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of tert-butyl 2-(2,3-diphenylphenyl)sulfanyloxyacetate;trifluoromethanesulfonic acid?
The InChIKey is HJBOJJIHWBLFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O3S.CHF3O3S/c1-24(2,3)27-22(25)17-26-28-21-16-10-15-20(18-11-6-4-7-12-18)23(21)19-13-8-5-9-14-19;2-1(3,4)8(5,6)7/h4-16H,17H2,1-3H3;(H,5,6,7).
What are the key properties of tert-butyl 2-(2,3-diphenylphenyl)sulfanyloxyacetate;trifluoromethanesulfonic acid?
tert-butyl 2-(2,3-diphenylphenyl)sulfanyloxyacetate;trifluoromethanesulfonic acid has a molecular weight of 542.60 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,3-diphenylphenyl)sulfanyloxyacetate;trifluoromethanesulfonic acid is sourced from PubChem (CID 171924172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).