1-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol

C16H16F3NO4S — CID 18797522

IUPAC1-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol
SMILESCC(O)COc1ncc(C(F)(F)F)cc1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C16H16F3NO4S/c1-10(21)9-24-15-14(7-12(8-20-15)16(17,18)19)11-4-3-5-13(6-11)25(2,22)23/h3-8,10,21H,9H2,1-2H3
InChIKeyBOBSDJOMSYXHFY-UHFFFAOYSA-N
MW375.37 g/mol
LogP2.93
Rot. Bonds5

About 1-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol

1-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol (PubChem CID 18797522) has the molecular formula C16H16F3NO4S and a molecular weight of 375.37 g/mol. Its IUPAC name is 1-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol.

Molecular Properties

Compound Name1-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol
PubChem CID18797522
Molecular FormulaC16H16F3NO4S
Molecular Weight375.37 g/mol
Exact Mass375.08
IUPAC Name1-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol
SMILESCC(O)COc1ncc(C(F)(F)F)cc1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C16H16F3NO4S/c1-10(21)9-24-15-14(7-12(8-20-15)16(17,18)19)11-4-3-5-13(6-11)25(2,22)23/h3-8,10,21H,9H2,1-2H3
InChIKeyBOBSDJOMSYXHFY-UHFFFAOYSA-N
XLogP2.93
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol?
The IUPAC name of 1-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol (CID 18797522) is 1-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol.
What is the SMILES notation for 1-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol?
The canonical SMILES for 1-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol is CC(O)COc1ncc(C(F)(F)F)cc1-c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 1-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol?
The InChIKey is BOBSDJOMSYXHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO4S/c1-10(21)9-24-15-14(7-12(8-20-15)16(17,18)19)11-4-3-5-13(6-11)25(2,22)23/h3-8,10,21H,9H2,1-2H3.
What are the key properties of 1-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol?
1-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol has a molecular weight of 375.37 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol is sourced from PubChem (CID 18797522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).