[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl] 4-(2-phenoxyethoxy)benzenesulfonate

C24H20F6O5S — CID 18625044

IUPAC[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl] 4-(2-phenoxyethoxy)benzenesulfonate
SMILESCc1ccc(C(OS(=O)(=O)c2ccc(OCCOc3ccccc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C24H20F6O5S/c1-17-7-9-18(10-8-17)22(23(25,26)27,24(28,29)30)35-36(31,32)21-13-11-20(12-14-21)34-16-15-33-19-5-3-2-4-6-19/h2-14H,15-16H2,1H3
InChIKeyAASLWWMGWUMPQA-UHFFFAOYSA-N
MW534.47 g/mol
LogP6.18
Rot. Bonds9

About [1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl] 4-(2-phenoxyethoxy)benzenesulfonate

[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl] 4-(2-phenoxyethoxy)benzenesulfonate (PubChem CID 18625044) has the molecular formula C24H20F6O5S and a molecular weight of 534.47 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl] 4-(2-phenoxyethoxy)benzenesulfonate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl] 4-(2-phenoxyethoxy)benzenesulfonate
PubChem CID18625044
Molecular FormulaC24H20F6O5S
Molecular Weight534.47 g/mol
Exact Mass534.09
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl] 4-(2-phenoxyethoxy)benzenesulfonate
SMILESCc1ccc(C(OS(=O)(=O)c2ccc(OCCOc3ccccc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C24H20F6O5S/c1-17-7-9-18(10-8-17)22(23(25,26)27,24(28,29)30)35-36(31,32)21-13-11-20(12-14-21)34-16-15-33-19-5-3-2-4-6-19/h2-14H,15-16H2,1H3
InChIKeyAASLWWMGWUMPQA-UHFFFAOYSA-N
XLogP6.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.47
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl] 4-(2-phenoxyethoxy)benzenesulfonate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl] 4-(2-phenoxyethoxy)benzenesulfonate (CID 18625044) is [1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl] 4-(2-phenoxyethoxy)benzenesulfonate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl] 4-(2-phenoxyethoxy)benzenesulfonate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl] 4-(2-phenoxyethoxy)benzenesulfonate is Cc1ccc(C(OS(=O)(=O)c2ccc(OCCOc3ccccc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl] 4-(2-phenoxyethoxy)benzenesulfonate?
The InChIKey is AASLWWMGWUMPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6O5S/c1-17-7-9-18(10-8-17)22(23(25,26)27,24(28,29)30)35-36(31,32)21-13-11-20(12-14-21)34-16-15-33-19-5-3-2-4-6-19/h2-14H,15-16H2,1H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl] 4-(2-phenoxyethoxy)benzenesulfonate?
[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl] 4-(2-phenoxyethoxy)benzenesulfonate has a molecular weight of 534.47 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl] 4-(2-phenoxyethoxy)benzenesulfonate is sourced from PubChem (CID 18625044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).