(2,3,3-trifluoro-3-methylsulfonylpropoxy)methylbenzene

C11H13F3O3S — CID 129057985

IUPAC(2,3,3-trifluoro-3-methylsulfonylpropoxy)methylbenzene
SMILESCS(=O)(=O)C(F)(F)C(F)COCc1ccccc1
InChIInChI=1S/C11H13F3O3S/c1-18(15,16)11(13,14)10(12)8-17-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyVYOVWCQCWOOGPK-UHFFFAOYSA-N
MW282.28 g/mol
LogP2.18
Rot. Bonds6

About (2,3,3-trifluoro-3-methylsulfonylpropoxy)methylbenzene

(2,3,3-trifluoro-3-methylsulfonylpropoxy)methylbenzene (PubChem CID 129057985) has the molecular formula C11H13F3O3S and a molecular weight of 282.28 g/mol. Its IUPAC name is (2,3,3-trifluoro-3-methylsulfonylpropoxy)methylbenzene.

Molecular Properties

Compound Name(2,3,3-trifluoro-3-methylsulfonylpropoxy)methylbenzene
PubChem CID129057985
Molecular FormulaC11H13F3O3S
Molecular Weight282.28 g/mol
Exact Mass282.05
IUPAC Name(2,3,3-trifluoro-3-methylsulfonylpropoxy)methylbenzene
SMILESCS(=O)(=O)C(F)(F)C(F)COCc1ccccc1
InChIInChI=1S/C11H13F3O3S/c1-18(15,16)11(13,14)10(12)8-17-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyVYOVWCQCWOOGPK-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate
CID 76649585
3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid
CID 174204150
2-fluorobutoxymethylbenzene
CID 121368179
3-fluoro-3-methyl-1-phenylmethoxybutan-2-ol
CID 14003288
3,3-dimethyl-2-(phenylmethoxymethyl)butan-1-ol;methanesulfonic acid
CID 71342429
methylsulfonylmethoxymethylbenzene
CID 118027529
2,3-difluoropropoxymethylbenzene
CID 86233522
3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid
CID 23113141
(1-oxo-3-phenylmethoxypropan-2-yl) methanesulfonate
CID 174250486
2-[(2-methylpropan-2-yl)oxy]propoxymethylbenzene
CID 122595271
(1-phenylmethoxy-3-trityloxypropan-2-yl) methanesulfonate
CID 86650226
[(2S)-2-[(2S)-oxiran-2-yl]-3-phenylmethoxypropyl] methanesulfonate
CID 87381378

Frequently Asked Questions

What is the IUPAC name of (2,3,3-trifluoro-3-methylsulfonylpropoxy)methylbenzene?
The IUPAC name of (2,3,3-trifluoro-3-methylsulfonylpropoxy)methylbenzene (CID 129057985) is (2,3,3-trifluoro-3-methylsulfonylpropoxy)methylbenzene.
What is the SMILES notation for (2,3,3-trifluoro-3-methylsulfonylpropoxy)methylbenzene?
The canonical SMILES for (2,3,3-trifluoro-3-methylsulfonylpropoxy)methylbenzene is CS(=O)(=O)C(F)(F)C(F)COCc1ccccc1.
What is the InChIKey of (2,3,3-trifluoro-3-methylsulfonylpropoxy)methylbenzene?
The InChIKey is VYOVWCQCWOOGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O3S/c1-18(15,16)11(13,14)10(12)8-17-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3.
What are the key properties of (2,3,3-trifluoro-3-methylsulfonylpropoxy)methylbenzene?
(2,3,3-trifluoro-3-methylsulfonylpropoxy)methylbenzene has a molecular weight of 282.28 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,3-trifluoro-3-methylsulfonylpropoxy)methylbenzene is sourced from PubChem (CID 129057985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).