[4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate;phenylsulfanylbenzene

C29H27F3O4S2 — CID 87828384

IUPAC[4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate;phenylsulfanylbenzene
SMILESCC(C)(C)Oc1ccc(OS(=O)(=O)c2ccccc2C(F)(F)F)cc1.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C17H17F3O4S.C12H10S/c1-16(2,3)23-12-8-10-13(11-9-12)24-25(21,22)15-7-5-4-6-14(15)17(18,19)20;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-11H,1-3H3;1-10H
InChIKeyJTDIFIRFIXUHKZ-UHFFFAOYSA-N
MW560.66 g/mol
LogP8.49
Rot. Bonds6

About [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate;phenylsulfanylbenzene

[4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate;phenylsulfanylbenzene (PubChem CID 87828384) has the molecular formula C29H27F3O4S2 and a molecular weight of 560.66 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate;phenylsulfanylbenzene.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate;phenylsulfanylbenzene
PubChem CID87828384
Molecular FormulaC29H27F3O4S2
Molecular Weight560.66 g/mol
Exact Mass560.13
IUPAC Name[4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate;phenylsulfanylbenzene
SMILESCC(C)(C)Oc1ccc(OS(=O)(=O)c2ccccc2C(F)(F)F)cc1.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C17H17F3O4S.C12H10S/c1-16(2,3)23-12-8-10-13(11-9-12)24-25(21,22)15-7-5-4-6-14(15)17(18,19)20;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-11H,1-3H3;1-10H
InChIKeyJTDIFIRFIXUHKZ-UHFFFAOYSA-N
XLogP8.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate;phenylsulfanylbenzene?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate;phenylsulfanylbenzene (CID 87828384) is [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate;phenylsulfanylbenzene.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate;phenylsulfanylbenzene?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate;phenylsulfanylbenzene is CC(C)(C)Oc1ccc(OS(=O)(=O)c2ccccc2C(F)(F)F)cc1.c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate;phenylsulfanylbenzene?
The InChIKey is JTDIFIRFIXUHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O4S.C12H10S/c1-16(2,3)23-12-8-10-13(11-9-12)24-25(21,22)15-7-5-4-6-14(15)17(18,19)20;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-11H,1-3H3;1-10H.
What are the key properties of [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate;phenylsulfanylbenzene?
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate;phenylsulfanylbenzene has a molecular weight of 560.66 g/mol, XLogP of 8.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxy]phenyl] 2-(trifluoromethyl)benzenesulfonate;phenylsulfanylbenzene is sourced from PubChem (CID 87828384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).