3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-one

C9H7F3O3S — CID 10848389

IUPAC3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-one
SMILESO=C(CS(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H7F3O3S/c10-9(11,12)8(13)6-16(14,15)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeySQHAPBUNTLEHNN-UHFFFAOYSA-N
MW252.21 g/mol
LogP1.59
Rot. Bonds3

About 3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-one

3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-one (PubChem CID 10848389) has the molecular formula C9H7F3O3S and a molecular weight of 252.21 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-one
PubChem CID10848389
Molecular FormulaC9H7F3O3S
Molecular Weight252.21 g/mol
Exact Mass252.01
IUPAC Name3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-one
SMILESO=C(CS(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C9H7F3O3S/c10-9(11,12)8(13)6-16(14,15)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeySQHAPBUNTLEHNN-UHFFFAOYSA-N
XLogP1.59
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-one (CID 10848389) is 3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-one is O=C(CS(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of 3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-one?
The InChIKey is SQHAPBUNTLEHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3S/c10-9(11,12)8(13)6-16(14,15)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-one?
3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-one has a molecular weight of 252.21 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 10848389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).