2-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]ethyl 4-methylbenzenesulfonate

C23H21F3O4S — CID 54042468

IUPAC2-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOC(c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H21F3O4S/c1-17-7-13-21(14-8-17)31(27,28)30-16-15-29-22(18-5-3-2-4-6-18)19-9-11-20(12-10-19)23(24,25)26/h2-14,22H,15-16H2,1H3
InChIKeyLNHOTOOOGQYNMX-UHFFFAOYSA-N
MW450.48 g/mol
LogP5.53
Rot. Bonds8

About 2-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]ethyl 4-methylbenzenesulfonate

2-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 54042468) has the molecular formula C23H21F3O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is 2-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]ethyl 4-methylbenzenesulfonate
PubChem CID54042468
Molecular FormulaC23H21F3O4S
Molecular Weight450.48 g/mol
Exact Mass450.11
IUPAC Name2-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOC(c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H21F3O4S/c1-17-7-13-21(14-8-17)31(27,28)30-16-15-29-22(18-5-3-2-4-6-18)19-9-11-20(12-10-19)23(24,25)26/h2-14,22H,15-16H2,1H3
InChIKeyLNHOTOOOGQYNMX-UHFFFAOYSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.48
LogP ≤ 55.53
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 2-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]ethyl 4-methylbenzenesulfonate (CID 54042468) is 2-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOC(c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is LNHOTOOOGQYNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O4S/c1-17-7-13-21(14-8-17)31(27,28)30-16-15-29-22(18-5-3-2-4-6-18)19-9-11-20(12-10-19)23(24,25)26/h2-14,22H,15-16H2,1H3.
What are the key properties of 2-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]ethyl 4-methylbenzenesulfonate?
2-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 450.48 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 54042468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).