3-methylsulfonyl-1-[2-(trifluoromethoxy)phenyl]propan-1-ol

C11H13F3O4S — CID 65148158

IUPAC3-methylsulfonyl-1-[2-(trifluoromethoxy)phenyl]propan-1-ol
SMILESCS(=O)(=O)CCC(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C11H13F3O4S/c1-19(16,17)7-6-9(15)8-4-2-3-5-10(8)18-11(12,13)14/h2-5,9,15H,6-7H2,1H3
InChIKeyFDXOKNGATFGYHX-UHFFFAOYSA-N
MW298.28 g/mol
LogP2.05
Rot. Bonds5

About 3-methylsulfonyl-1-[2-(trifluoromethoxy)phenyl]propan-1-ol

3-methylsulfonyl-1-[2-(trifluoromethoxy)phenyl]propan-1-ol (PubChem CID 65148158) has the molecular formula C11H13F3O4S and a molecular weight of 298.28 g/mol. Its IUPAC name is 3-methylsulfonyl-1-[2-(trifluoromethoxy)phenyl]propan-1-ol.

Molecular Properties

Compound Name3-methylsulfonyl-1-[2-(trifluoromethoxy)phenyl]propan-1-ol
PubChem CID65148158
Molecular FormulaC11H13F3O4S
Molecular Weight298.28 g/mol
Exact Mass298.05
IUPAC Name3-methylsulfonyl-1-[2-(trifluoromethoxy)phenyl]propan-1-ol
SMILESCS(=O)(=O)CCC(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C11H13F3O4S/c1-19(16,17)7-6-9(15)8-4-2-3-5-10(8)18-11(12,13)14/h2-5,9,15H,6-7H2,1H3
InChIKeyFDXOKNGATFGYHX-UHFFFAOYSA-N
XLogP2.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethoxyphenyl)-3-methylsulfonylpropan-1-ol
CID 65145486
5,5,5-trifluoro-1-[2-(trifluoromethoxy)phenyl]pentan-1-ol
CID 115515453
1-[2-(trifluoromethoxy)phenyl]hex-4-yn-1-ol
CID 104809460
4-ethylsulfonyl-1-(2-methoxyphenyl)butan-1-ol
CID 65097851
4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-ol
CID 65148112
3-pyridin-4-yl-1-[2-(trifluoromethoxy)phenyl]propan-1-ol
CID 105092807
(S)-chloro-[2-(trifluoromethoxy)phenyl]methanol
CID 130359004
1-(5-chloro-2-methoxyphenyl)-3-methylsulfonylpropan-1-ol
CID 115790708
2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 83042460
1-(4-fluorophenyl)-3-methylsulfonylpropan-1-ol
CID 62606467
2-ethyl-1-[2-(trifluoromethoxy)phenyl]butane-1,2-diol
CID 103449289
3-methylsulfonyl-1-(2,4,5-trimethoxyphenyl)propan-1-ol
CID 65148029

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-[2-(trifluoromethoxy)phenyl]propan-1-ol?
The IUPAC name of 3-methylsulfonyl-1-[2-(trifluoromethoxy)phenyl]propan-1-ol (CID 65148158) is 3-methylsulfonyl-1-[2-(trifluoromethoxy)phenyl]propan-1-ol.
What is the SMILES notation for 3-methylsulfonyl-1-[2-(trifluoromethoxy)phenyl]propan-1-ol?
The canonical SMILES for 3-methylsulfonyl-1-[2-(trifluoromethoxy)phenyl]propan-1-ol is CS(=O)(=O)CCC(O)c1ccccc1OC(F)(F)F.
What is the InChIKey of 3-methylsulfonyl-1-[2-(trifluoromethoxy)phenyl]propan-1-ol?
The InChIKey is FDXOKNGATFGYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O4S/c1-19(16,17)7-6-9(15)8-4-2-3-5-10(8)18-11(12,13)14/h2-5,9,15H,6-7H2,1H3.
What are the key properties of 3-methylsulfonyl-1-[2-(trifluoromethoxy)phenyl]propan-1-ol?
3-methylsulfonyl-1-[2-(trifluoromethoxy)phenyl]propan-1-ol has a molecular weight of 298.28 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-[2-(trifluoromethoxy)phenyl]propan-1-ol is sourced from PubChem (CID 65148158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).