[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl] 4-methylbenzenesulfonate

C21H17F3O4S — CID 102123720

IUPAC[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(-c3ccc([C@@H](O)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C21H17F3O4S/c1-14-2-12-19(13-3-14)29(26,27)28-18-10-8-16(9-11-18)15-4-6-17(7-5-15)20(25)21(22,23)24/h2-13,20,25H,1H3/t20-/m1/s1
InChIKeyOVWLOMIHVGXHCY-HXUWFJFHSA-N
MW422.42 g/mol
LogP5.03
Rot. Bonds5

About [4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl] 4-methylbenzenesulfonate

[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 102123720) has the molecular formula C21H17F3O4S and a molecular weight of 422.42 g/mol. Its IUPAC name is [4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl] 4-methylbenzenesulfonate
PubChem CID102123720
Molecular FormulaC21H17F3O4S
Molecular Weight422.42 g/mol
Exact Mass422.08
IUPAC Name[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(-c3ccc([C@@H](O)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C21H17F3O4S/c1-14-2-12-19(13-3-14)29(26,27)28-18-10-8-16(9-11-18)15-4-6-17(7-5-15)20(25)21(22,23)24/h2-13,20,25H,1H3/t20-/m1/s1
InChIKeyOVWLOMIHVGXHCY-HXUWFJFHSA-N
XLogP5.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.42
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate
CID 87297484
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296864
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-trimethylsilyloxyacetic acid
CID 23034522
[4-(2-methyl-1-trimethylsilyloxypropyl)phenyl] 4-methylbenzenesulfonate
CID 87298443
[4-[(Z)-1-hydroxy-4-phenylbut-3-enyl]phenyl] 4-methylbenzenesulfonate
CID 102435186
ditert-butyl 2-(aminomethyl)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate
CID 87297723
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87296887
[4-[1-[bis(benzenesulfonyl)amino]ethyl]phenyl] 4-methylbenzenesulfonate
CID 102414473

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl] 4-methylbenzenesulfonate (CID 102123720) is [4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(-c3ccc([C@@H](O)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is OVWLOMIHVGXHCY-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H17F3O4S/c1-14-2-12-19(13-3-14)29(26,27)28-18-10-8-16(9-11-18)15-4-6-17(7-5-15)20(25)21(22,23)24/h2-13,20,25H,1H3/t20-/m1/s1.
What are the key properties of [4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl] 4-methylbenzenesulfonate?
[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 422.42 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102123720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).