1-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]sulfonylethanone

C13H9F3O4S — CID 106584717

IUPAC1-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]sulfonylethanone
SMILESO=C(CS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccco1
InChIInChI=1S/C13H9F3O4S/c14-13(15,16)9-3-5-10(6-4-9)21(18,19)8-11(17)12-2-1-7-20-12/h1-7H,8H2
InChIKeyJJSWTPQOKRGKAO-UHFFFAOYSA-N
MW318.27 g/mol
LogP2.95
Rot. Bonds4

About 1-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]sulfonylethanone

1-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]sulfonylethanone (PubChem CID 106584717) has the molecular formula C13H9F3O4S and a molecular weight of 318.27 g/mol. Its IUPAC name is 1-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]sulfonylethanone.

Molecular Properties

Compound Name1-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]sulfonylethanone
PubChem CID106584717
Molecular FormulaC13H9F3O4S
Molecular Weight318.27 g/mol
Exact Mass318.02
IUPAC Name1-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]sulfonylethanone
SMILESO=C(CS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccco1
InChIInChI=1S/C13H9F3O4S/c14-13(15,16)9-3-5-10(6-4-9)21(18,19)8-11(17)12-2-1-7-20-12/h1-7H,8H2
InChIKeyJJSWTPQOKRGKAO-UHFFFAOYSA-N
XLogP2.95
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)sulfonyl-1-(furan-2-yl)ethanone
CID 64643102
1-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanone
CID 102266574
1-phenyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethanone
CID 175018322
2-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-(furan-2-yl)ethanone
CID 64642000
2-(2-fluorophenyl)sulfonyl-1-(furan-2-yl)ethanone
CID 64642534
N'-[4-(trifluoromethyl)benzoyl]furan-2-carbohydrazide
CID 4826998
4-fluoro-1-(furan-2-yl)-4-methylpentane-1,3-dione
CID 90929550
1-(furan-2-yl)-2-(3-methylbutan-2-ylsulfonyl)ethanone
CID 107767579
3-(4-chlorophenyl)sulfanyl-1-(furan-2-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 3423254
N-[1-(furan-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 171357293
4,4-difluoro-1-(furan-2-yl)pentane-1,3-dione
CID 102033516
2-fluoro-1-(furan-2-yl)-2-methylpropan-1-one
CID 130561931

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]sulfonylethanone?
The IUPAC name of 1-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]sulfonylethanone (CID 106584717) is 1-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]sulfonylethanone.
What is the SMILES notation for 1-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]sulfonylethanone?
The canonical SMILES for 1-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]sulfonylethanone is O=C(CS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccco1.
What is the InChIKey of 1-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]sulfonylethanone?
The InChIKey is JJSWTPQOKRGKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O4S/c14-13(15,16)9-3-5-10(6-4-9)21(18,19)8-11(17)12-2-1-7-20-12/h1-7H,8H2.
What are the key properties of 1-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]sulfonylethanone?
1-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]sulfonylethanone has a molecular weight of 318.27 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-2-[4-(trifluoromethyl)phenyl]sulfonylethanone is sourced from PubChem (CID 106584717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).