5-(3,5-dimethylphenoxy)-1,1,1-trifluoropentane-3-sulfonyl fluoride

C13H16F4O3S — CID 134938941

IUPAC5-(3,5-dimethylphenoxy)-1,1,1-trifluoropentane-3-sulfonyl fluoride
SMILESCc1cc(C)cc(OCCC(CC(F)(F)F)S(=O)(=O)F)c1
InChIInChI=1S/C13H16F4O3S/c1-9-5-10(2)7-11(6-9)20-4-3-12(21(17,18)19)8-13(14,15)16/h5-7,12H,3-4,8H2,1-2H3
InChIKeyBGMQSQVCEWKKNE-UHFFFAOYSA-N
MW328.33 g/mol
LogP3.69
Rot. Bonds6

About 5-(3,5-dimethylphenoxy)-1,1,1-trifluoropentane-3-sulfonyl fluoride

5-(3,5-dimethylphenoxy)-1,1,1-trifluoropentane-3-sulfonyl fluoride (PubChem CID 134938941) has the molecular formula C13H16F4O3S and a molecular weight of 328.33 g/mol. Its IUPAC name is 5-(3,5-dimethylphenoxy)-1,1,1-trifluoropentane-3-sulfonyl fluoride.

Molecular Properties

Compound Name5-(3,5-dimethylphenoxy)-1,1,1-trifluoropentane-3-sulfonyl fluoride
PubChem CID134938941
Molecular FormulaC13H16F4O3S
Molecular Weight328.33 g/mol
Exact Mass328.08
IUPAC Name5-(3,5-dimethylphenoxy)-1,1,1-trifluoropentane-3-sulfonyl fluoride
SMILESCc1cc(C)cc(OCCC(CC(F)(F)F)S(=O)(=O)F)c1
InChIInChI=1S/C13H16F4O3S/c1-9-5-10(2)7-11(6-9)20-4-3-12(21(17,18)19)8-13(14,15)16/h5-7,12H,3-4,8H2,1-2H3
InChIKeyBGMQSQVCEWKKNE-UHFFFAOYSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylphenoxy)-1,1,1-trifluoropentane-3-sulfonyl fluoride?
The IUPAC name of 5-(3,5-dimethylphenoxy)-1,1,1-trifluoropentane-3-sulfonyl fluoride (CID 134938941) is 5-(3,5-dimethylphenoxy)-1,1,1-trifluoropentane-3-sulfonyl fluoride.
What is the SMILES notation for 5-(3,5-dimethylphenoxy)-1,1,1-trifluoropentane-3-sulfonyl fluoride?
The canonical SMILES for 5-(3,5-dimethylphenoxy)-1,1,1-trifluoropentane-3-sulfonyl fluoride is Cc1cc(C)cc(OCCC(CC(F)(F)F)S(=O)(=O)F)c1.
What is the InChIKey of 5-(3,5-dimethylphenoxy)-1,1,1-trifluoropentane-3-sulfonyl fluoride?
The InChIKey is BGMQSQVCEWKKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4O3S/c1-9-5-10(2)7-11(6-9)20-4-3-12(21(17,18)19)8-13(14,15)16/h5-7,12H,3-4,8H2,1-2H3.
What are the key properties of 5-(3,5-dimethylphenoxy)-1,1,1-trifluoropentane-3-sulfonyl fluoride?
5-(3,5-dimethylphenoxy)-1,1,1-trifluoropentane-3-sulfonyl fluoride has a molecular weight of 328.33 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylphenoxy)-1,1,1-trifluoropentane-3-sulfonyl fluoride is sourced from PubChem (CID 134938941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).