1,1,1-trifluoro-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol

C17H17F3O3S — CID 166447696

IUPAC1,1,1-trifluoro-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol
SMILESCOc1cccc(C(O)(CS(=O)c2ccc(C)cc2)C(F)(F)F)c1
InChIInChI=1S/C17H17F3O3S/c1-12-6-8-15(9-7-12)24(22)11-16(21,17(18,19)20)13-4-3-5-14(10-13)23-2/h3-10,21H,11H2,1-2H3
InChIKeyKSRMISAOWGGZLX-UHFFFAOYSA-N
MW358.38 g/mol
LogP3.56
Rot. Bonds5

About 1,1,1-trifluoro-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol

1,1,1-trifluoro-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol (PubChem CID 166447696) has the molecular formula C17H17F3O3S and a molecular weight of 358.38 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol
PubChem CID166447696
Molecular FormulaC17H17F3O3S
Molecular Weight358.38 g/mol
Exact Mass358.09
IUPAC Name1,1,1-trifluoro-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol
SMILESCOc1cccc(C(O)(CS(=O)c2ccc(C)cc2)C(F)(F)F)c1
InChIInChI=1S/C17H17F3O3S/c1-12-6-8-15(9-7-12)24(22)11-16(21,17(18,19)20)13-4-3-5-14(10-13)23-2/h3-10,21H,11H2,1-2H3
InChIKeyKSRMISAOWGGZLX-UHFFFAOYSA-N
XLogP3.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol (CID 166447696) is 1,1,1-trifluoro-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol is COc1cccc(C(O)(CS(=O)c2ccc(C)cc2)C(F)(F)F)c1.
What is the InChIKey of 1,1,1-trifluoro-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol?
The InChIKey is KSRMISAOWGGZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O3S/c1-12-6-8-15(9-7-12)24(22)11-16(21,17(18,19)20)13-4-3-5-14(10-13)23-2/h3-10,21H,11H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol?
1,1,1-trifluoro-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol has a molecular weight of 358.38 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfinylpropan-2-ol is sourced from PubChem (CID 166447696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).