[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-2-phenylpropyl] 4-methylbenzenesulfonate

C26H24F6O4S — CID 86602759

IUPAC[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-2-phenylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)cc1
InChIInChI=1S/C26H24F6O4S/c1-18-8-10-23(11-9-18)37(33,34)36-17-24(2,20-6-4-3-5-7-20)16-35-15-19-12-21(25(27,28)29)14-22(13-19)26(30,31)32/h3-14H,15-17H2,1-2H3
InChIKeyQRHWJLPSHPYBMT-UHFFFAOYSA-N
MW546.53 g/mol
LogP6.91
Rot. Bonds9

About [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-2-phenylpropyl] 4-methylbenzenesulfonate

[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-2-phenylpropyl] 4-methylbenzenesulfonate (PubChem CID 86602759) has the molecular formula C26H24F6O4S and a molecular weight of 546.53 g/mol. Its IUPAC name is [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-2-phenylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-2-phenylpropyl] 4-methylbenzenesulfonate
PubChem CID86602759
Molecular FormulaC26H24F6O4S
Molecular Weight546.53 g/mol
Exact Mass546.13
IUPAC Name[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-2-phenylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)cc1
InChIInChI=1S/C26H24F6O4S/c1-18-8-10-23(11-9-18)37(33,34)36-17-24(2,20-6-4-3-5-7-20)16-35-15-19-12-21(25(27,28)29)14-22(13-19)26(30,31)32/h3-14H,15-17H2,1-2H3
InChIKeyQRHWJLPSHPYBMT-UHFFFAOYSA-N
XLogP6.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-2-phenylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-2-phenylpropyl] 4-methylbenzenesulfonate (CID 86602759) is [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-2-phenylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-2-phenylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-2-phenylpropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(C)(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)cc1.
What is the InChIKey of [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-2-phenylpropyl] 4-methylbenzenesulfonate?
The InChIKey is QRHWJLPSHPYBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F6O4S/c1-18-8-10-23(11-9-18)37(33,34)36-17-24(2,20-6-4-3-5-7-20)16-35-15-19-12-21(25(27,28)29)14-22(13-19)26(30,31)32/h3-14H,15-17H2,1-2H3.
What are the key properties of [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-2-phenylpropyl] 4-methylbenzenesulfonate?
[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-2-phenylpropyl] 4-methylbenzenesulfonate has a molecular weight of 546.53 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-2-phenylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 86602759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).