2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylethanol

C12H11F3N2O3S — CID 70300218

IUPAC2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylethanol
SMILESO=S(=O)(CCO)c1ccc(-c2cn[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C12H11F3N2O3S/c13-12(14,15)11-10(7-16-17-11)8-1-3-9(4-2-8)21(19,20)6-5-18/h1-4,7,18H,5-6H2,(H,16,17)
InChIKeyDQRSNIZSTIXOPD-UHFFFAOYSA-N
MW320.29 g/mol
LogP1.86
Rot. Bonds4

About 2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylethanol

2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylethanol (PubChem CID 70300218) has the molecular formula C12H11F3N2O3S and a molecular weight of 320.29 g/mol. Its IUPAC name is 2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylethanol.

Molecular Properties

Compound Name2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylethanol
PubChem CID70300218
Molecular FormulaC12H11F3N2O3S
Molecular Weight320.29 g/mol
Exact Mass320.04
IUPAC Name2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylethanol
SMILESO=S(=O)(CCO)c1ccc(-c2cn[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C12H11F3N2O3S/c13-12(14,15)11-10(7-16-17-11)8-1-3-9(4-2-8)21(19,20)6-5-18/h1-4,7,18H,5-6H2,(H,16,17)
InChIKeyDQRSNIZSTIXOPD-UHFFFAOYSA-N
XLogP1.86
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylethanol?
The IUPAC name of 2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylethanol (CID 70300218) is 2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylethanol.
What is the SMILES notation for 2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylethanol?
The canonical SMILES for 2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylethanol is O=S(=O)(CCO)c1ccc(-c2cn[nH]c2C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylethanol?
The InChIKey is DQRSNIZSTIXOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3S/c13-12(14,15)11-10(7-16-17-11)8-1-3-9(4-2-8)21(19,20)6-5-18/h1-4,7,18H,5-6H2,(H,16,17).
What are the key properties of 2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylethanol?
2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylethanol has a molecular weight of 320.29 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]sulfonylethanol is sourced from PubChem (CID 70300218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).