4-[1-(1,1-dioxothiolan-3-yl)-1-fluoroethyl]phenol

C12H15FO3S — CID 115048228

IUPAC4-[1-(1,1-dioxothiolan-3-yl)-1-fluoroethyl]phenol
SMILESCC(F)(c1ccc(O)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15FO3S/c1-12(13,9-2-4-11(14)5-3-9)10-6-7-17(15,16)8-10/h2-5,10,14H,6-8H2,1H3
InChIKeyZJVXTKWGUJJQFD-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.01
Rot. Bonds2

About 4-[1-(1,1-dioxothiolan-3-yl)-1-fluoroethyl]phenol

4-[1-(1,1-dioxothiolan-3-yl)-1-fluoroethyl]phenol (PubChem CID 115048228) has the molecular formula C12H15FO3S and a molecular weight of 258.31 g/mol. Its IUPAC name is 4-[1-(1,1-dioxothiolan-3-yl)-1-fluoroethyl]phenol.

Molecular Properties

Compound Name4-[1-(1,1-dioxothiolan-3-yl)-1-fluoroethyl]phenol
PubChem CID115048228
Molecular FormulaC12H15FO3S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Name4-[1-(1,1-dioxothiolan-3-yl)-1-fluoroethyl]phenol
SMILESCC(F)(c1ccc(O)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15FO3S/c1-12(13,9-2-4-11(14)5-3-9)10-6-7-17(15,16)8-10/h2-5,10,14H,6-8H2,1H3
InChIKeyZJVXTKWGUJJQFD-UHFFFAOYSA-N
XLogP2.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(1,1-dioxothiolan-3-yl)-1-fluoroethyl]phenol
CID 115048234
3-[1-(1,1-dioxothiolan-3-yl)-1-hydroxyethyl]phenol
CID 115047818
4-[3-(aminomethyl)-1,1-dioxothian-4-yl]phenol
CID 84805000
4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol
CID 115044716
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
5-methyl-3-[4-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide
CID 66234218
1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 43648523
2-(1,1-dioxothiolan-3-yl)-2-phenyl-N-propylbutan-1-amine
CID 62724880
N-[2-(1,1-dioxothiolan-3-yl)-2-phenylbutyl]cyclopropanamine
CID 62725078
2-(1,1-dioxothian-4-yl)propan-2-amine
CID 82604372
1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 64904975
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295918

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,1-dioxothiolan-3-yl)-1-fluoroethyl]phenol?
The IUPAC name of 4-[1-(1,1-dioxothiolan-3-yl)-1-fluoroethyl]phenol (CID 115048228) is 4-[1-(1,1-dioxothiolan-3-yl)-1-fluoroethyl]phenol.
What is the SMILES notation for 4-[1-(1,1-dioxothiolan-3-yl)-1-fluoroethyl]phenol?
The canonical SMILES for 4-[1-(1,1-dioxothiolan-3-yl)-1-fluoroethyl]phenol is CC(F)(c1ccc(O)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[1-(1,1-dioxothiolan-3-yl)-1-fluoroethyl]phenol?
The InChIKey is ZJVXTKWGUJJQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3S/c1-12(13,9-2-4-11(14)5-3-9)10-6-7-17(15,16)8-10/h2-5,10,14H,6-8H2,1H3.
What are the key properties of 4-[1-(1,1-dioxothiolan-3-yl)-1-fluoroethyl]phenol?
4-[1-(1,1-dioxothiolan-3-yl)-1-fluoroethyl]phenol has a molecular weight of 258.31 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,1-dioxothiolan-3-yl)-1-fluoroethyl]phenol is sourced from PubChem (CID 115048228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).