[diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate

C32H21F15O3S2 — CID 87492520

IUPAC[diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
SMILESCc1cc(C)c(S(OS(=O)(=O)c2c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2C(F)(F)F)(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C32H21F15O3S2/c1-16-14-17(2)26(18(3)15-16)51(19-10-6-4-7-11-19,20-12-8-5-9-13-20)50-52(48,49)27-24(31(42,43)44)22(29(36,37)38)21(28(33,34)35)23(30(39,40)41)25(27)32(45,46)47/h4-15H,1-3H3
InChIKeyGOEPEXYCUHCJKV-UHFFFAOYSA-N
MW802.62 g/mol
LogP12.31
Rot. Bonds6

About [diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate

[diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate (PubChem CID 87492520) has the molecular formula C32H21F15O3S2 and a molecular weight of 802.62 g/mol. Its IUPAC name is [diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
PubChem CID87492520
Molecular FormulaC32H21F15O3S2
Molecular Weight802.62 g/mol
Exact Mass802.07
IUPAC Name[diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate
SMILESCc1cc(C)c(S(OS(=O)(=O)c2c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2C(F)(F)F)(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C32H21F15O3S2/c1-16-14-17(2)26(18(3)15-16)51(19-10-6-4-7-11-19,20-12-8-5-9-13-20)50-52(48,49)27-24(31(42,43)44)22(29(36,37)38)21(28(33,34)35)23(30(39,40)41)25(27)32(45,46)47/h4-15H,1-3H3
InChIKeyGOEPEXYCUHCJKV-UHFFFAOYSA-N
XLogP12.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.62
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The IUPAC name of [diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate (CID 87492520) is [diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate is Cc1cc(C)c(S(OS(=O)(=O)c2c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c2C(F)(F)F)(c2ccccc2)c2ccccc2)c(C)c1.
What is the InChIKey of [diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
The InChIKey is GOEPEXYCUHCJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F15O3S2/c1-16-14-17(2)26(18(3)15-16)51(19-10-6-4-7-11-19,20-12-8-5-9-13-20)50-52(48,49)27-24(31(42,43)44)22(29(36,37)38)21(28(33,34)35)23(30(39,40)41)25(27)32(45,46)47/h4-15H,1-3H3.
What are the key properties of [diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate?
[diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate has a molecular weight of 802.62 g/mol, XLogP of 12.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [diphenyl-(2,4,6-trimethylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentakis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 87492520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).