[2-(2,4-difluorophenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate

C20H22F2O5S — CID 18003675

IUPAC[2-(2,4-difluorophenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(OC2CCCCO2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C20H22F2O5S/c1-14-5-8-16(9-6-14)28(23,24)26-13-19(27-20-4-2-3-11-25-20)17-10-7-15(21)12-18(17)22/h5-10,12,19-20H,2-4,11,13H2,1H3
InChIKeyUSWCMVZYNYISEF-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.26
Rot. Bonds7

About [2-(2,4-difluorophenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate

[2-(2,4-difluorophenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate (PubChem CID 18003675) has the molecular formula C20H22F2O5S and a molecular weight of 412.45 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate
PubChem CID18003675
Molecular FormulaC20H22F2O5S
Molecular Weight412.45 g/mol
Exact Mass412.12
IUPAC Name[2-(2,4-difluorophenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(OC2CCCCO2)c2ccc(F)cc2F)cc1
InChIInChI=1S/C20H22F2O5S/c1-14-5-8-16(9-6-14)28(23,24)26-13-19(27-20-4-2-3-11-25-20)17-10-7-15(21)12-18(17)22/h5-10,12,19-20H,2-4,11,13H2,1H3
InChIKeyUSWCMVZYNYISEF-UHFFFAOYSA-N
XLogP4.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2,4-difluorophenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(2,4-difluorophenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate (CID 18003675) is [2-(2,4-difluorophenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(2,4-difluorophenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(2,4-difluorophenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(OC2CCCCO2)c2ccc(F)cc2F)cc1.
What is the InChIKey of [2-(2,4-difluorophenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate?
The InChIKey is USWCMVZYNYISEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2O5S/c1-14-5-8-16(9-6-14)28(23,24)26-13-19(27-20-4-2-3-11-25-20)17-10-7-15(21)12-18(17)22/h5-10,12,19-20H,2-4,11,13H2,1H3.
What are the key properties of [2-(2,4-difluorophenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate?
[2-(2,4-difluorophenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate has a molecular weight of 412.45 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluorophenyl)-2-(oxan-2-yloxy)ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 18003675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).