4,4,4-trifluorobutan-2-ylsulfonylbenzene

C10H11F3O2S — CID 21100326

IUPAC4,4,4-trifluorobutan-2-ylsulfonylbenzene
SMILESCC(CC(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H11F3O2S/c1-8(7-10(11,12)13)16(14,15)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyAFLWNRRLDQXBTH-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.80
Rot. Bonds3

About 4,4,4-trifluorobutan-2-ylsulfonylbenzene

4,4,4-trifluorobutan-2-ylsulfonylbenzene (PubChem CID 21100326) has the molecular formula C10H11F3O2S and a molecular weight of 252.26 g/mol. Its IUPAC name is 4,4,4-trifluorobutan-2-ylsulfonylbenzene.

Molecular Properties

Compound Name4,4,4-trifluorobutan-2-ylsulfonylbenzene
PubChem CID21100326
Molecular FormulaC10H11F3O2S
Molecular Weight252.26 g/mol
Exact Mass252.04
IUPAC Name4,4,4-trifluorobutan-2-ylsulfonylbenzene
SMILESCC(CC(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H11F3O2S/c1-8(7-10(11,12)13)16(14,15)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyAFLWNRRLDQXBTH-UHFFFAOYSA-N
XLogP2.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutan-2-ylsulfonylbenzene?
The IUPAC name of 4,4,4-trifluorobutan-2-ylsulfonylbenzene (CID 21100326) is 4,4,4-trifluorobutan-2-ylsulfonylbenzene.
What is the SMILES notation for 4,4,4-trifluorobutan-2-ylsulfonylbenzene?
The canonical SMILES for 4,4,4-trifluorobutan-2-ylsulfonylbenzene is CC(CC(F)(F)F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4,4,4-trifluorobutan-2-ylsulfonylbenzene?
The InChIKey is AFLWNRRLDQXBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O2S/c1-8(7-10(11,12)13)16(14,15)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of 4,4,4-trifluorobutan-2-ylsulfonylbenzene?
4,4,4-trifluorobutan-2-ylsulfonylbenzene has a molecular weight of 252.26 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutan-2-ylsulfonylbenzene is sourced from PubChem (CID 21100326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).