[3-[(4-fluoro-3-phenoxyphenyl)methoxy]-2,2-dimethylpropyl] 4-methylbenzenesulfonate

C25H27FO5S — CID 21281083

IUPAC[3-[(4-fluoro-3-phenoxyphenyl)methoxy]-2,2-dimethylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)COCc2ccc(F)c(Oc3ccccc3)c2)cc1
InChIInChI=1S/C25H27FO5S/c1-19-9-12-22(13-10-19)32(27,28)30-18-25(2,3)17-29-16-20-11-14-23(26)24(15-20)31-21-7-5-4-6-8-21/h4-15H,16-18H2,1-3H3
InChIKeyZQDWJNZEPBURIV-UHFFFAOYSA-N
MW458.55 g/mol
LogP5.87
Rot. Bonds10

About [3-[(4-fluoro-3-phenoxyphenyl)methoxy]-2,2-dimethylpropyl] 4-methylbenzenesulfonate

[3-[(4-fluoro-3-phenoxyphenyl)methoxy]-2,2-dimethylpropyl] 4-methylbenzenesulfonate (PubChem CID 21281083) has the molecular formula C25H27FO5S and a molecular weight of 458.55 g/mol. Its IUPAC name is [3-[(4-fluoro-3-phenoxyphenyl)methoxy]-2,2-dimethylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[(4-fluoro-3-phenoxyphenyl)methoxy]-2,2-dimethylpropyl] 4-methylbenzenesulfonate
PubChem CID21281083
Molecular FormulaC25H27FO5S
Molecular Weight458.55 g/mol
Exact Mass458.16
IUPAC Name[3-[(4-fluoro-3-phenoxyphenyl)methoxy]-2,2-dimethylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)COCc2ccc(F)c(Oc3ccccc3)c2)cc1
InChIInChI=1S/C25H27FO5S/c1-19-9-12-22(13-10-19)32(27,28)30-18-25(2,3)17-29-16-20-11-14-23(26)24(15-20)31-21-7-5-4-6-8-21/h4-15H,16-18H2,1-3H3
InChIKeyZQDWJNZEPBURIV-UHFFFAOYSA-N
XLogP5.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.87
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 [3-[(4-fluoro-3-phenoxyphenyl)methoxy]-2,2-dimethylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[(4-fluoro-3-phenoxyphenyl)methoxy]-2,2-dimethylpropyl] 4-methylbenzenesulfonate (CID 21281083) is [3-[(4-fluoro-3-phenoxyphenyl)methoxy]-2,2-dimethylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[(4-fluoro-3-phenoxyphenyl)methoxy]-2,2-dimethylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[(4-fluoro-3-phenoxyphenyl)methoxy]-2,2-dimethylpropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(C)(C)COCc2ccc(F)c(Oc3ccccc3)c2)cc1.
What is the InChIKey of [3-[(4-fluoro-3-phenoxyphenyl)methoxy]-2,2-dimethylpropyl] 4-methylbenzenesulfonate?
The InChIKey is ZQDWJNZEPBURIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FO5S/c1-19-9-12-22(13-10-19)32(27,28)30-18-25(2,3)17-29-16-20-11-14-23(26)24(15-20)31-21-7-5-4-6-8-21/h4-15H,16-18H2,1-3H3.
What are the key properties of [3-[(4-fluoro-3-phenoxyphenyl)methoxy]-2,2-dimethylpropyl] 4-methylbenzenesulfonate?
[3-[(4-fluoro-3-phenoxyphenyl)methoxy]-2,2-dimethylpropyl] 4-methylbenzenesulfonate has a molecular weight of 458.55 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluoro-3-phenoxyphenyl)methoxy]-2,2-dimethylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 21281083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).