[2-(oxan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate

C21H23F3O5S — CID 18003678

IUPAC[2-(oxan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(OC2CCCCO2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H23F3O5S/c1-15-9-11-16(12-10-15)30(25,26)28-14-19(29-20-8-4-5-13-27-20)17-6-2-3-7-18(17)21(22,23)24/h2-3,6-7,9-12,19-20H,4-5,8,13-14H2,1H3
InChIKeySOOPEKFZCMPQQF-UHFFFAOYSA-N
MW444.47 g/mol
LogP5.00
Rot. Bonds7

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

[2-(oxan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate (PubChem CID 18003678) has the molecular formula C21H23F3O5S and a molecular weight of 444.47 g/mol. Its IUPAC name is [2-(oxan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(oxan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
PubChem CID18003678
Molecular FormulaC21H23F3O5S
Molecular Weight444.47 g/mol
Exact Mass444.12
IUPAC Name[2-(oxan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(OC2CCCCO2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H23F3O5S/c1-15-9-11-16(12-10-15)30(25,26)28-14-19(29-20-8-4-5-13-27-20)17-6-2-3-7-18(17)21(22,23)24/h2-3,6-7,9-12,19-20H,4-5,8,13-14H2,1H3
InChIKeySOOPEKFZCMPQQF-UHFFFAOYSA-N
XLogP5.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [2-(oxan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(oxan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate (CID 18003678) is [2-(oxan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(oxan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(oxan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(OC2CCCCO2)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of [2-(oxan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate?
The InChIKey is SOOPEKFZCMPQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O5S/c1-15-9-11-16(12-10-15)30(25,26)28-14-19(29-20-8-4-5-13-27-20)17-6-2-3-7-18(17)21(22,23)24/h2-3,6-7,9-12,19-20H,4-5,8,13-14H2,1H3.
What are the key properties of [2-(oxan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate?
[2-(oxan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate has a molecular weight of 444.47 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 18003678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).