3-[3-(trifluoromethyl)phenyl]sulfonylheptan-4-ol

C14H19F3O3S — CID 106585342

IUPAC3-[3-(trifluoromethyl)phenyl]sulfonylheptan-4-ol
SMILESCCCC(O)C(CC)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H19F3O3S/c1-3-6-12(18)13(4-2)21(19,20)11-8-5-7-10(9-11)14(15,16)17/h5,7-9,12-13,18H,3-4,6H2,1-2H3
InChIKeyQTEVFBGBVNFWOY-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.42
Rot. Bonds6

About 3-[3-(trifluoromethyl)phenyl]sulfonylheptan-4-ol

3-[3-(trifluoromethyl)phenyl]sulfonylheptan-4-ol (PubChem CID 106585342) has the molecular formula C14H19F3O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]sulfonylheptan-4-ol.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]sulfonylheptan-4-ol
PubChem CID106585342
Molecular FormulaC14H19F3O3S
Molecular Weight324.36 g/mol
Exact Mass324.10
IUPAC Name3-[3-(trifluoromethyl)phenyl]sulfonylheptan-4-ol
SMILESCCCC(O)C(CC)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H19F3O3S/c1-3-6-12(18)13(4-2)21(19,20)11-8-5-7-10(9-11)14(15,16)17/h5,7-9,12-13,18H,3-4,6H2,1-2H3
InChIKeyQTEVFBGBVNFWOY-UHFFFAOYSA-N
XLogP3.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
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(2S)-1,1-difluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
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Ctk3H9773
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(2S)-1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]sulfonylheptan-4-ol?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]sulfonylheptan-4-ol (CID 106585342) is 3-[3-(trifluoromethyl)phenyl]sulfonylheptan-4-ol.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]sulfonylheptan-4-ol?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]sulfonylheptan-4-ol is CCCC(O)C(CC)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]sulfonylheptan-4-ol?
The InChIKey is QTEVFBGBVNFWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O3S/c1-3-6-12(18)13(4-2)21(19,20)11-8-5-7-10(9-11)14(15,16)17/h5,7-9,12-13,18H,3-4,6H2,1-2H3.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]sulfonylheptan-4-ol?
3-[3-(trifluoromethyl)phenyl]sulfonylheptan-4-ol has a molecular weight of 324.36 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]sulfonylheptan-4-ol is sourced from PubChem (CID 106585342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).