ethyl 2-[4-(trifluoromethyl)-3-pyridinyl]ethanesulfonate

C10H12F3NO3S — CID 156696090

IUPACethyl 2-[4-(trifluoromethyl)-3-pyridinyl]ethanesulfonate
SMILESCCOS(=O)(=O)CCc1cnccc1C(F)(F)F
InChIInChI=1S/C10H12F3NO3S/c1-2-17-18(15,16)6-4-8-7-14-5-3-9(8)10(11,12)13/h3,5,7H,2,4,6H2,1H3
InChIKeyGFMWRALSLCIONN-UHFFFAOYSA-N
MW283.27 g/mol
LogP2.01
Rot. Bonds5

About ethyl 2-[4-(trifluoromethyl)-3-pyridinyl]ethanesulfonate

ethyl 2-[4-(trifluoromethyl)-3-pyridinyl]ethanesulfonate (PubChem CID 156696090) has the molecular formula C10H12F3NO3S and a molecular weight of 283.27 g/mol. Its IUPAC name is ethyl 2-[4-(trifluoromethyl)-3-pyridinyl]ethanesulfonate.

Molecular Properties

Compound Nameethyl 2-[4-(trifluoromethyl)-3-pyridinyl]ethanesulfonate
PubChem CID156696090
Molecular FormulaC10H12F3NO3S
Molecular Weight283.27 g/mol
Exact Mass283.05
IUPAC Nameethyl 2-[4-(trifluoromethyl)-3-pyridinyl]ethanesulfonate
SMILESCCOS(=O)(=O)CCc1cnccc1C(F)(F)F
InChIInChI=1S/C10H12F3NO3S/c1-2-17-18(15,16)6-4-8-7-14-5-3-9(8)10(11,12)13/h3,5,7H,2,4,6H2,1H3
InChIKeyGFMWRALSLCIONN-UHFFFAOYSA-N
XLogP2.01
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 2-[4-(trifluoromethyl)-3-pyridinyl]ethanesulfonate?
The IUPAC name of ethyl 2-[4-(trifluoromethyl)-3-pyridinyl]ethanesulfonate (CID 156696090) is ethyl 2-[4-(trifluoromethyl)-3-pyridinyl]ethanesulfonate.
What is the SMILES notation for ethyl 2-[4-(trifluoromethyl)-3-pyridinyl]ethanesulfonate?
The canonical SMILES for ethyl 2-[4-(trifluoromethyl)-3-pyridinyl]ethanesulfonate is CCOS(=O)(=O)CCc1cnccc1C(F)(F)F.
What is the InChIKey of ethyl 2-[4-(trifluoromethyl)-3-pyridinyl]ethanesulfonate?
The InChIKey is GFMWRALSLCIONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3S/c1-2-17-18(15,16)6-4-8-7-14-5-3-9(8)10(11,12)13/h3,5,7H,2,4,6H2,1H3.
What are the key properties of ethyl 2-[4-(trifluoromethyl)-3-pyridinyl]ethanesulfonate?
ethyl 2-[4-(trifluoromethyl)-3-pyridinyl]ethanesulfonate has a molecular weight of 283.27 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(trifluoromethyl)-3-pyridinyl]ethanesulfonate is sourced from PubChem (CID 156696090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).