1-(2,3,5-trifluoro-4-methylsulfonylphenyl)propan-2-ol

C10H11F3O3S — CID 117424014

IUPAC1-(2,3,5-trifluoro-4-methylsulfonylphenyl)propan-2-ol
SMILESCC(O)Cc1cc(F)c(S(C)(=O)=O)c(F)c1F
InChIInChI=1S/C10H11F3O3S/c1-5(14)3-6-4-7(11)10(17(2,15)16)9(13)8(6)12/h4-5,14H,3H2,1-2H3
InChIKeyVYOUJMVDCGZNGG-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.43
Rot. Bonds3

About 1-(2,3,5-trifluoro-4-methylsulfonylphenyl)propan-2-ol

1-(2,3,5-trifluoro-4-methylsulfonylphenyl)propan-2-ol (PubChem CID 117424014) has the molecular formula C10H11F3O3S and a molecular weight of 268.26 g/mol. Its IUPAC name is 1-(2,3,5-trifluoro-4-methylsulfonylphenyl)propan-2-ol.

Molecular Properties

Compound Name1-(2,3,5-trifluoro-4-methylsulfonylphenyl)propan-2-ol
PubChem CID117424014
Molecular FormulaC10H11F3O3S
Molecular Weight268.26 g/mol
Exact Mass268.04
IUPAC Name1-(2,3,5-trifluoro-4-methylsulfonylphenyl)propan-2-ol
SMILESCC(O)Cc1cc(F)c(S(C)(=O)=O)c(F)c1F
InChIInChI=1S/C10H11F3O3S/c1-5(14)3-6-4-7(11)10(17(2,15)16)9(13)8(6)12/h4-5,14H,3H2,1-2H3
InChIKeyVYOUJMVDCGZNGG-UHFFFAOYSA-N
XLogP1.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,5-trifluoro-4-methylsulfonylphenyl)propan-2-ol?
The IUPAC name of 1-(2,3,5-trifluoro-4-methylsulfonylphenyl)propan-2-ol (CID 117424014) is 1-(2,3,5-trifluoro-4-methylsulfonylphenyl)propan-2-ol.
What is the SMILES notation for 1-(2,3,5-trifluoro-4-methylsulfonylphenyl)propan-2-ol?
The canonical SMILES for 1-(2,3,5-trifluoro-4-methylsulfonylphenyl)propan-2-ol is CC(O)Cc1cc(F)c(S(C)(=O)=O)c(F)c1F.
What is the InChIKey of 1-(2,3,5-trifluoro-4-methylsulfonylphenyl)propan-2-ol?
The InChIKey is VYOUJMVDCGZNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O3S/c1-5(14)3-6-4-7(11)10(17(2,15)16)9(13)8(6)12/h4-5,14H,3H2,1-2H3.
What are the key properties of 1-(2,3,5-trifluoro-4-methylsulfonylphenyl)propan-2-ol?
1-(2,3,5-trifluoro-4-methylsulfonylphenyl)propan-2-ol has a molecular weight of 268.26 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,5-trifluoro-4-methylsulfonylphenyl)propan-2-ol is sourced from PubChem (CID 117424014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).