3-[2-(benzenesulfonyl)-4,4,4-trifluorobutan-2-yl]cyclobutan-1-ol

C14H17F3O3S — CID 67054907

IUPAC3-[2-(benzenesulfonyl)-4,4,4-trifluorobutan-2-yl]cyclobutan-1-ol
SMILESCC(CC(F)(F)F)(C1CC(O)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H17F3O3S/c1-13(9-14(15,16)17,10-7-11(18)8-10)21(19,20)12-5-3-2-4-6-12/h2-6,10-11,18H,7-9H2,1H3
InChIKeyQGFKFRPRVKFXIK-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.94
Rot. Bonds4

About 3-[2-(benzenesulfonyl)-4,4,4-trifluorobutan-2-yl]cyclobutan-1-ol

3-[2-(benzenesulfonyl)-4,4,4-trifluorobutan-2-yl]cyclobutan-1-ol (PubChem CID 67054907) has the molecular formula C14H17F3O3S and a molecular weight of 322.35 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)-4,4,4-trifluorobutan-2-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)-4,4,4-trifluorobutan-2-yl]cyclobutan-1-ol
PubChem CID67054907
Molecular FormulaC14H17F3O3S
Molecular Weight322.35 g/mol
Exact Mass322.09
IUPAC Name3-[2-(benzenesulfonyl)-4,4,4-trifluorobutan-2-yl]cyclobutan-1-ol
SMILESCC(CC(F)(F)F)(C1CC(O)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H17F3O3S/c1-13(9-14(15,16)17,10-7-11(18)8-10)21(19,20)12-5-3-2-4-6-12/h2-6,10-11,18H,7-9H2,1H3
InChIKeyQGFKFRPRVKFXIK-UHFFFAOYSA-N
XLogP2.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonyl)-4,4,4-trifluorobutan-2-yl]cyclobutan-1-ol?
The IUPAC name of 3-[2-(benzenesulfonyl)-4,4,4-trifluorobutan-2-yl]cyclobutan-1-ol (CID 67054907) is 3-[2-(benzenesulfonyl)-4,4,4-trifluorobutan-2-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[2-(benzenesulfonyl)-4,4,4-trifluorobutan-2-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[2-(benzenesulfonyl)-4,4,4-trifluorobutan-2-yl]cyclobutan-1-ol is CC(CC(F)(F)F)(C1CC(O)C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[2-(benzenesulfonyl)-4,4,4-trifluorobutan-2-yl]cyclobutan-1-ol?
The InChIKey is QGFKFRPRVKFXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3S/c1-13(9-14(15,16)17,10-7-11(18)8-10)21(19,20)12-5-3-2-4-6-12/h2-6,10-11,18H,7-9H2,1H3.
What are the key properties of 3-[2-(benzenesulfonyl)-4,4,4-trifluorobutan-2-yl]cyclobutan-1-ol?
3-[2-(benzenesulfonyl)-4,4,4-trifluorobutan-2-yl]cyclobutan-1-ol has a molecular weight of 322.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonyl)-4,4,4-trifluorobutan-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 67054907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).