4-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]butyl 4-methylbenzenesulfonate

C25H25F3O4S — CID 164666703

IUPAC4-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCOC(c2ccc(-c3ccccc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C25H25F3O4S/c1-19-9-15-23(16-10-19)33(29,30)32-18-6-5-17-31-24(25(26,27)28)22-13-11-21(12-14-22)20-7-3-2-4-8-20/h2-4,7-16,24H,5-6,17-18H2,1H3
InChIKeyITZLOWXRAWYCRC-UHFFFAOYSA-N
MW478.53 g/mol
LogP6.47
Rot. Bonds10

About 4-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]butyl 4-methylbenzenesulfonate

4-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]butyl 4-methylbenzenesulfonate (PubChem CID 164666703) has the molecular formula C25H25F3O4S and a molecular weight of 478.53 g/mol. Its IUPAC name is 4-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]butyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]butyl 4-methylbenzenesulfonate
PubChem CID164666703
Molecular FormulaC25H25F3O4S
Molecular Weight478.53 g/mol
Exact Mass478.14
IUPAC Name4-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCOC(c2ccc(-c3ccccc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C25H25F3O4S/c1-19-9-15-23(16-10-19)33(29,30)32-18-6-5-17-31-24(25(26,27)28)22-13-11-21(12-14-22)20-7-3-2-4-8-20/h2-4,7-16,24H,5-6,17-18H2,1H3
InChIKeyITZLOWXRAWYCRC-UHFFFAOYSA-N
XLogP6.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]butyl 4-methylbenzenesulfonate?
The IUPAC name of 4-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]butyl 4-methylbenzenesulfonate (CID 164666703) is 4-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]butyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]butyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]butyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCOC(c2ccc(-c3ccccc3)cc2)C(F)(F)F)cc1.
What is the InChIKey of 4-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]butyl 4-methylbenzenesulfonate?
The InChIKey is ITZLOWXRAWYCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O4S/c1-19-9-15-23(16-10-19)33(29,30)32-18-6-5-17-31-24(25(26,27)28)22-13-11-21(12-14-22)20-7-3-2-4-8-20/h2-4,7-16,24H,5-6,17-18H2,1H3.
What are the key properties of 4-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]butyl 4-methylbenzenesulfonate?
4-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]butyl 4-methylbenzenesulfonate has a molecular weight of 478.53 g/mol, XLogP of 6.47, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2,2-trifluoro-1-(4-phenylphenyl)ethoxy]butyl 4-methylbenzenesulfonate is sourced from PubChem (CID 164666703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).