1-fluoro-4-(2,3,3-trimethylbutan-2-ylsulfonyl)benzene

C13H19FO2S — CID 59253189

IUPAC1-fluoro-4-(2,3,3-trimethylbutan-2-ylsulfonyl)benzene
SMILESCC(C)(C)C(C)(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H19FO2S/c1-12(2,3)13(4,5)17(15,16)11-8-6-10(14)7-9-11/h6-9H,1-5H3
InChIKeyUBXCNCXYJIUTLQ-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.42
Rot. Bonds2

About 1-fluoro-4-(2,3,3-trimethylbutan-2-ylsulfonyl)benzene

1-fluoro-4-(2,3,3-trimethylbutan-2-ylsulfonyl)benzene (PubChem CID 59253189) has the molecular formula C13H19FO2S and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-fluoro-4-(2,3,3-trimethylbutan-2-ylsulfonyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(2,3,3-trimethylbutan-2-ylsulfonyl)benzene
PubChem CID59253189
Molecular FormulaC13H19FO2S
Molecular Weight258.36 g/mol
Exact Mass258.11
IUPAC Name1-fluoro-4-(2,3,3-trimethylbutan-2-ylsulfonyl)benzene
SMILESCC(C)(C)C(C)(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H19FO2S/c1-12(2,3)13(4,5)17(15,16)11-8-6-10(14)7-9-11/h6-9H,1-5H3
InChIKeyUBXCNCXYJIUTLQ-UHFFFAOYSA-N
XLogP3.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(2,3,3-trimethylbutan-2-ylsulfonyl)benzene?
The IUPAC name of 1-fluoro-4-(2,3,3-trimethylbutan-2-ylsulfonyl)benzene (CID 59253189) is 1-fluoro-4-(2,3,3-trimethylbutan-2-ylsulfonyl)benzene.
What is the SMILES notation for 1-fluoro-4-(2,3,3-trimethylbutan-2-ylsulfonyl)benzene?
The canonical SMILES for 1-fluoro-4-(2,3,3-trimethylbutan-2-ylsulfonyl)benzene is CC(C)(C)C(C)(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-(2,3,3-trimethylbutan-2-ylsulfonyl)benzene?
The InChIKey is UBXCNCXYJIUTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO2S/c1-12(2,3)13(4,5)17(15,16)11-8-6-10(14)7-9-11/h6-9H,1-5H3.
What are the key properties of 1-fluoro-4-(2,3,3-trimethylbutan-2-ylsulfonyl)benzene?
1-fluoro-4-(2,3,3-trimethylbutan-2-ylsulfonyl)benzene has a molecular weight of 258.36 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(2,3,3-trimethylbutan-2-ylsulfonyl)benzene is sourced from PubChem (CID 59253189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).