[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate

C27H17F9O3S2 — CID 87484672

IUPAC[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H17F9O3S2/c28-25(29,30)18-6-12-22(13-7-18)40(21-4-2-1-3-5-21,23-14-8-19(9-15-23)26(31,32)33)39-41(37,38)24-16-10-20(11-17-24)27(34,35)36/h1-17H
InChIKeyQRKURHOURWLGLR-UHFFFAOYSA-N
MW624.55 g/mol
LogP9.35
Rot. Bonds6

About [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate

[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 87484672) has the molecular formula C27H17F9O3S2 and a molecular weight of 624.55 g/mol. Its IUPAC name is [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID87484672
Molecular FormulaC27H17F9O3S2
Molecular Weight624.55 g/mol
Exact Mass624.05
IUPAC Name[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H17F9O3S2/c28-25(29,30)18-6-12-22(13-7-18)40(21-4-2-1-3-5-21,23-14-8-19(9-15-23)26(31,32)33)39-41(37,38)24-16-10-20(11-17-24)27(34,35)36/h1-17H
InChIKeyQRKURHOURWLGLR-UHFFFAOYSA-N
XLogP9.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.55
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 87483034
[(2,6-dimethylphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
CID 87493131
[(4-acetylphenyl)-(4-fluorophenyl)-phenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
CID 139997933
(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate
CID 141079280
tert-butyl 2-[4-[diphenyl-[4-(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 87492452
(triphenyl-λ4-sulfanyl) naphthalene-2-sulfonate
CID 87177204
(triphenyl-λ4-sulfanyl) 4-(trifluoromethyl)benzenesulfinate
CID 69427157
[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 15475942
[tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 57294246
(triphenyl-λ4-sulfanyl) 4-butylbenzenesulfonate
CID 87459919
(E)-1-phenyl-3-[4-(trifluoromethyl)phenyl]sulfonylprop-2-en-1-one
CID 175599092
N-(phenoxymethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 70132879

Frequently Asked Questions

What is the IUPAC name of [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate (CID 87484672) is [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate is O=S(=O)(OS(c1ccccc1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is QRKURHOURWLGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F9O3S2/c28-25(29,30)18-6-12-22(13-7-18)40(21-4-2-1-3-5-21,23-14-8-19(9-15-23)26(31,32)33)39-41(37,38)24-16-10-20(11-17-24)27(34,35)36/h1-17H.
What are the key properties of [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate?
[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 624.55 g/mol, XLogP of 9.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 87484672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).