1,1,1-trifluoro-2-(3-propylsulfonylphenyl)butan-2-ol

C13H17F3O3S — CID 83957465

IUPAC1,1,1-trifluoro-2-(3-propylsulfonylphenyl)butan-2-ol
SMILESCCCS(=O)(=O)c1cccc(C(O)(CC)C(F)(F)F)c1
InChIInChI=1S/C13H17F3O3S/c1-3-8-20(18,19)11-7-5-6-10(9-11)12(17,4-2)13(14,15)16/h5-7,9,17H,3-4,8H2,1-2H3
InChIKeySOIUZMISFVRVDK-UHFFFAOYSA-N
MW310.34 g/mol
LogP3.03
Rot. Bonds5

About 1,1,1-trifluoro-2-(3-propylsulfonylphenyl)butan-2-ol

1,1,1-trifluoro-2-(3-propylsulfonylphenyl)butan-2-ol (PubChem CID 83957465) has the molecular formula C13H17F3O3S and a molecular weight of 310.34 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(3-propylsulfonylphenyl)butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(3-propylsulfonylphenyl)butan-2-ol
PubChem CID83957465
Molecular FormulaC13H17F3O3S
Molecular Weight310.34 g/mol
Exact Mass310.09
IUPAC Name1,1,1-trifluoro-2-(3-propylsulfonylphenyl)butan-2-ol
SMILESCCCS(=O)(=O)c1cccc(C(O)(CC)C(F)(F)F)c1
InChIInChI=1S/C13H17F3O3S/c1-3-8-20(18,19)11-7-5-6-10(9-11)12(17,4-2)13(14,15)16/h5-7,9,17H,3-4,8H2,1-2H3
InChIKeySOIUZMISFVRVDK-UHFFFAOYSA-N
XLogP3.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 43174233
6-[3-(trifluoromethyl)phenyl]sulfonylhexan-3-one
CID 106807681
1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one
CID 64643363
(3-propylsulfonylphenyl)methanamine
CID 83926717
3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate
CID 162588700
3-(benzenesulfonyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide
CID 71781987
3-(benzenesulfonyl)-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]propanamide
CID 95376514
1-(3-propylsulfonylphenyl)pentan-1-one
CID 83957480
1-[3-(2-hydroxypropan-2-yl)phenyl]sulfonylbutan-2-one;methane
CID 158091842
1-pent-4-en-2-yl-3-propylsulfonylbenzene
CID 83926744
3-butylsulfonylbenzoic acid
CID 43140519
tert-butyl N-(3-propylsulfonylphenyl)carbamate
CID 70699854

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(3-propylsulfonylphenyl)butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(3-propylsulfonylphenyl)butan-2-ol (CID 83957465) is 1,1,1-trifluoro-2-(3-propylsulfonylphenyl)butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(3-propylsulfonylphenyl)butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(3-propylsulfonylphenyl)butan-2-ol is CCCS(=O)(=O)c1cccc(C(O)(CC)C(F)(F)F)c1.
What is the InChIKey of 1,1,1-trifluoro-2-(3-propylsulfonylphenyl)butan-2-ol?
The InChIKey is SOIUZMISFVRVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O3S/c1-3-8-20(18,19)11-7-5-6-10(9-11)12(17,4-2)13(14,15)16/h5-7,9,17H,3-4,8H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-(3-propylsulfonylphenyl)butan-2-ol?
1,1,1-trifluoro-2-(3-propylsulfonylphenyl)butan-2-ol has a molecular weight of 310.34 g/mol, XLogP of 3.03, 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-propylsulfonylphenyl)butan-2-ol is sourced from PubChem (CID 83957465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).