3-[2-(trifluoromethyl)phenyl]propyl methanesulfonate

C11H13F3O3S — CID 87544622

IUPAC3-[2-(trifluoromethyl)phenyl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCc1ccccc1C(F)(F)F
InChIInChI=1S/C11H13F3O3S/c1-18(15,16)17-8-4-6-9-5-2-3-7-10(9)11(12,13)14/h2-3,5,7H,4,6,8H2,1H3
InChIKeyDKWBTTJGDQLTCN-UHFFFAOYSA-N
MW282.28 g/mol
LogP2.61
Rot. Bonds5

About 3-[2-(trifluoromethyl)phenyl]propyl methanesulfonate

3-[2-(trifluoromethyl)phenyl]propyl methanesulfonate (PubChem CID 87544622) has the molecular formula C11H13F3O3S and a molecular weight of 282.28 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)phenyl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)phenyl]propyl methanesulfonate
PubChem CID87544622
Molecular FormulaC11H13F3O3S
Molecular Weight282.28 g/mol
Exact Mass282.05
IUPAC Name3-[2-(trifluoromethyl)phenyl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCc1ccccc1C(F)(F)F
InChIInChI=1S/C11H13F3O3S/c1-18(15,16)17-8-4-6-9-5-2-3-7-10(9)11(12,13)14/h2-3,5,7H,4,6,8H2,1H3
InChIKeyDKWBTTJGDQLTCN-UHFFFAOYSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

3-[3-(Trifluoromethyl)phenyl]propyl methanesulfonate
CID 46222192
[(Z)-2-phenylprop-1-enyl] trifluoromethanesulfonate
CID 3003900
4-Phenylcyclohex-1-enyl trifluoromethanesulfonate
CID 10881318
3,4-Dihydronaphthalen-2-yl trifluoromethanesulfonate
CID 11129603
1H-Inden-2-yl trifluoromethanesulfonate
CID 15491810
2,2-Difluoro-2-(4-fluorophenyl)ethyl trifluoromethanesulfonate
CID 118938600
[(E)-2-phenylprop-1-enyl] trifluoromethanesulfonate
CID 6375317
Methanesulfonic acid, 2-phenylethyl ester
CID 146679
1-Phenylpropan-2-yl methanesulfonate
CID 148938
2-Phenylcyclohex-1-enyl trifluoromethanesulfonate
CID 11358665
3-Phenyl-1-(trifluoromethanesulfonyloxy)propane
CID 13452363
[(E)-3-phenylprop-1-enyl] trifluoromethanesulfonate
CID 14569068

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)phenyl]propyl methanesulfonate?
The IUPAC name of 3-[2-(trifluoromethyl)phenyl]propyl methanesulfonate (CID 87544622) is 3-[2-(trifluoromethyl)phenyl]propyl methanesulfonate.
What is the SMILES notation for 3-[2-(trifluoromethyl)phenyl]propyl methanesulfonate?
The canonical SMILES for 3-[2-(trifluoromethyl)phenyl]propyl methanesulfonate is CS(=O)(=O)OCCCc1ccccc1C(F)(F)F.
What is the InChIKey of 3-[2-(trifluoromethyl)phenyl]propyl methanesulfonate?
The InChIKey is DKWBTTJGDQLTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O3S/c1-18(15,16)17-8-4-6-9-5-2-3-7-10(9)11(12,13)14/h2-3,5,7H,4,6,8H2,1H3.
What are the key properties of 3-[2-(trifluoromethyl)phenyl]propyl methanesulfonate?
3-[2-(trifluoromethyl)phenyl]propyl methanesulfonate has a molecular weight of 282.28 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)phenyl]propyl methanesulfonate is sourced from PubChem (CID 87544622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).