1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol

C12H13F3O3S — CID 155931068

IUPAC1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol
SMILESC=C(CC(O)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H13F3O3S/c1-8-3-5-10(6-4-8)19(17,18)9(2)7-11(16)12(13,14)15/h3-6,11,16H,2,7H2,1H3
InChIKeyMGKGBORYCISXFX-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.60
Rot. Bonds4

About 1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol

1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol (PubChem CID 155931068) has the molecular formula C12H13F3O3S and a molecular weight of 294.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol
PubChem CID155931068
Molecular FormulaC12H13F3O3S
Molecular Weight294.29 g/mol
Exact Mass294.05
IUPAC Name1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol
SMILESC=C(CC(O)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H13F3O3S/c1-8-3-5-10(6-4-8)19(17,18)9(2)7-11(16)12(13,14)15/h3-6,11,16H,2,7H2,1H3
InChIKeyMGKGBORYCISXFX-UHFFFAOYSA-N
XLogP2.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.60
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-4-(4-methylphenyl)sulfonylpent-4-en-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol (CID 155931068) is 1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol is C=C(CC(O)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol?
The InChIKey is MGKGBORYCISXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3S/c1-8-3-5-10(6-4-8)19(17,18)9(2)7-11(16)12(13,14)15/h3-6,11,16H,2,7H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol?
1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol has a molecular weight of 294.29 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol is sourced from PubChem (CID 155931068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).