[4-[1,1,1-trifluoro-4-oxo-4-(4-propan-2-ylphenyl)butan-2-yl]phenyl] 4-methylbenzenesulfonate

C26H25F3O4S — CID 134951347

IUPAC[4-[1,1,1-trifluoro-4-oxo-4-(4-propan-2-ylphenyl)butan-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(CC(=O)c3ccc(C(C)C)cc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H25F3O4S/c1-17(2)19-6-8-21(9-7-19)25(30)16-24(26(27,28)29)20-10-12-22(13-11-20)33-34(31,32)23-14-4-18(3)5-15-23/h4-15,17,24H,16H2,1-3H3
InChIKeyRFECQPRGWWMMPP-UHFFFAOYSA-N
MW490.54 g/mol
LogP6.81
Rot. Bonds8

About [4-[1,1,1-trifluoro-4-oxo-4-(4-propan-2-ylphenyl)butan-2-yl]phenyl] 4-methylbenzenesulfonate

[4-[1,1,1-trifluoro-4-oxo-4-(4-propan-2-ylphenyl)butan-2-yl]phenyl] 4-methylbenzenesulfonate (PubChem CID 134951347) has the molecular formula C26H25F3O4S and a molecular weight of 490.54 g/mol. Its IUPAC name is [4-[1,1,1-trifluoro-4-oxo-4-(4-propan-2-ylphenyl)butan-2-yl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[1,1,1-trifluoro-4-oxo-4-(4-propan-2-ylphenyl)butan-2-yl]phenyl] 4-methylbenzenesulfonate
PubChem CID134951347
Molecular FormulaC26H25F3O4S
Molecular Weight490.54 g/mol
Exact Mass490.14
IUPAC Name[4-[1,1,1-trifluoro-4-oxo-4-(4-propan-2-ylphenyl)butan-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(CC(=O)c3ccc(C(C)C)cc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H25F3O4S/c1-17(2)19-6-8-21(9-7-19)25(30)16-24(26(27,28)29)20-10-12-22(13-11-20)33-34(31,32)23-14-4-18(3)5-15-23/h4-15,17,24H,16H2,1-3H3
InChIKeyRFECQPRGWWMMPP-UHFFFAOYSA-N
XLogP6.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 56.81
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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Related Compounds

4-[4-(2-fluorophenyl)sulfonyloxyphenyl]benzoic Acid
CID 9117491
[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzenesulfonate
CID 24989959
4-[4-(4-Acetylphenyl)sulfonyloxyphenyl]benzoic acid
CID 8901092
4-(3-Oxo-3-phenylprop-1-enyl)phenyl 4-fluorobenzene-1-sulfonate
CID 5709406
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 4-methylbenzenesulfonate
CID 44446877
[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
CID 44446882
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] benzenesulfonate
CID 44446875
(5,8-Dioxonaphthalen-2-yl) 4-methylbenzenesulfonate
CID 164615170
4-Acetylphenyl 4-methylbenzenesulfonate
CID 10565421
Methanone, [2-[[(4-methylphenyl)sulfonyl]oxy]phenyl]phenyl-
CID 12160069
(3-Acetylphenyl) 4-(trifluoromethyl)benzenesulfonate
CID 24419512
[2-[4-(4-Tert-butylphenyl)benzoyl]phenyl] trifluoromethanesulfonate
CID 101549197

Frequently Asked Questions

What is the IUPAC name of [4-[1,1,1-trifluoro-4-oxo-4-(4-propan-2-ylphenyl)butan-2-yl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[1,1,1-trifluoro-4-oxo-4-(4-propan-2-ylphenyl)butan-2-yl]phenyl] 4-methylbenzenesulfonate (CID 134951347) is [4-[1,1,1-trifluoro-4-oxo-4-(4-propan-2-ylphenyl)butan-2-yl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[1,1,1-trifluoro-4-oxo-4-(4-propan-2-ylphenyl)butan-2-yl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[1,1,1-trifluoro-4-oxo-4-(4-propan-2-ylphenyl)butan-2-yl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C(CC(=O)c3ccc(C(C)C)cc3)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[1,1,1-trifluoro-4-oxo-4-(4-propan-2-ylphenyl)butan-2-yl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is RFECQPRGWWMMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O4S/c1-17(2)19-6-8-21(9-7-19)25(30)16-24(26(27,28)29)20-10-12-22(13-11-20)33-34(31,32)23-14-4-18(3)5-15-23/h4-15,17,24H,16H2,1-3H3.
What are the key properties of [4-[1,1,1-trifluoro-4-oxo-4-(4-propan-2-ylphenyl)butan-2-yl]phenyl] 4-methylbenzenesulfonate?
[4-[1,1,1-trifluoro-4-oxo-4-(4-propan-2-ylphenyl)butan-2-yl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 490.54 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1,1-trifluoro-4-oxo-4-(4-propan-2-ylphenyl)butan-2-yl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134951347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).