5-tert-butyl-2-fluoro-3-methyl-1-benzothiophene 1,1-dioxide

C13H15FO2S — CID 166563503

IUPAC5-tert-butyl-2-fluoro-3-methyl-1-benzothiophene 1,1-dioxide
SMILESCC1=C(F)S(=O)(=O)c2ccc(C(C)(C)C)cc21
InChIInChI=1S/C13H15FO2S/c1-8-10-7-9(13(2,3)4)5-6-11(10)17(15,16)12(8)14/h5-7H,1-4H3
InChIKeyLMLDEWJSYMYKFS-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.43
Rot. Bonds

About 5-tert-butyl-2-fluoro-3-methyl-1-benzothiophene 1,1-dioxide

5-tert-butyl-2-fluoro-3-methyl-1-benzothiophene 1,1-dioxide (PubChem CID 166563503) has the molecular formula C13H15FO2S and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-tert-butyl-2-fluoro-3-methyl-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name5-tert-butyl-2-fluoro-3-methyl-1-benzothiophene 1,1-dioxide
PubChem CID166563503
Molecular FormulaC13H15FO2S
Molecular Weight254.33 g/mol
Exact Mass254.08
IUPAC Name5-tert-butyl-2-fluoro-3-methyl-1-benzothiophene 1,1-dioxide
SMILESCC1=C(F)S(=O)(=O)c2ccc(C(C)(C)C)cc21
InChIInChI=1S/C13H15FO2S/c1-8-10-7-9(13(2,3)4)5-6-11(10)17(15,16)12(8)14/h5-7H,1-4H3
InChIKeyLMLDEWJSYMYKFS-UHFFFAOYSA-N
XLogP3.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Tert-butyl-4-(ethenesulfonyl)benzene
CID 879322
Benzo(b)thiophene 1,1-dioxide, 3-methyl-
CID 138741
1-[2-(4-Fluorophenyl)-4,4-dimethyl-1-cyclopentenyl]-4-methylsulfonylbenzene
CID 9841079
4-Tert-butyl-2,6-dimethylbenzene-1-sulfonyl chloride
CID 3868506
4-(Tert-butyl)-1-[(tert-butyl)sulfonyl]benzene
CID 726432
1-Fluoro-2-(2-methylsulfonylphenyl)benzene
CID 69584348
2-Methyl-1-benzothiophene 1,1-dioxide
CID 138693
Mesityl phenyl sulfone
CID 345600
2,4-Dimethyl-1-(methylsulfonyl)benzene
CID 2758616
4-Fluoro-1-(methanesulfonyl)-2-methylbenzene
CID 2761065
2-(4-Fluorophenyl)sulfonyl-1,3,5-trimethylbenzene
CID 284323
1-Tert-butyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
CID 10641171

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-fluoro-3-methyl-1-benzothiophene 1,1-dioxide?
The IUPAC name of 5-tert-butyl-2-fluoro-3-methyl-1-benzothiophene 1,1-dioxide (CID 166563503) is 5-tert-butyl-2-fluoro-3-methyl-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 5-tert-butyl-2-fluoro-3-methyl-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 5-tert-butyl-2-fluoro-3-methyl-1-benzothiophene 1,1-dioxide is CC1=C(F)S(=O)(=O)c2ccc(C(C)(C)C)cc21.
What is the InChIKey of 5-tert-butyl-2-fluoro-3-methyl-1-benzothiophene 1,1-dioxide?
The InChIKey is LMLDEWJSYMYKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2S/c1-8-10-7-9(13(2,3)4)5-6-11(10)17(15,16)12(8)14/h5-7H,1-4H3.
What are the key properties of 5-tert-butyl-2-fluoro-3-methyl-1-benzothiophene 1,1-dioxide?
5-tert-butyl-2-fluoro-3-methyl-1-benzothiophene 1,1-dioxide has a molecular weight of 254.33 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-fluoro-3-methyl-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 166563503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).