1-[5-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone

C16H18F2O3S — CID 163297667

IUPAC1-[5-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCC(=O)C1CC2CC1CC2C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18F2O3S/c1-10(19)14-8-12-7-11(14)9-15(12)16(17,18)22(20,21)13-5-3-2-4-6-13/h2-6,11-12,14-15H,7-9H2,1H3
InChIKeyLVTCZMYSDJTEDI-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.30
Rot. Bonds4

About 1-[5-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone

1-[5-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone (PubChem CID 163297667) has the molecular formula C16H18F2O3S and a molecular weight of 328.38 g/mol. Its IUPAC name is 1-[5-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone.

Molecular Properties

Compound Name1-[5-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone
PubChem CID163297667
Molecular FormulaC16H18F2O3S
Molecular Weight328.38 g/mol
Exact Mass328.09
IUPAC Name1-[5-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCC(=O)C1CC2CC1CC2C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18F2O3S/c1-10(19)14-8-12-7-11(14)9-15(12)16(17,18)22(20,21)13-5-3-2-4-6-13/h2-6,11-12,14-15H,7-9H2,1H3
InChIKeyLVTCZMYSDJTEDI-UHFFFAOYSA-N
XLogP3.30
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-[Benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone
CID 163297684
2-(Difluoro(phenylsulfonyl)methyl)bicyclo[2.2.1]heptane
CID 163297766
2-(Benzenesulfinyl)-1-cyclohexyl-2-fluoropentan-1-one
CID 15046033
Difluoro-[2,2,3,3,4,5,5-heptafluoro-6-oxo-7,7-bis(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanesulfonate;triphenylsulfanium
CID 23448540
1-[3-[[4-(2,4-Difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]ethanone
CID 58344186
7,7-Dimethyl-1-[3-(2,3,4,5,6-pentafluorophenyl)sulfonylpropyl]bicyclo[2.2.1]heptan-2-one
CID 58567279
(1R,3aR,7aR)-1-[(2R)-4,4-difluoro-4-(phenylsulfonimidoyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58696808
1,1,2,2-Tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium
CID 87402729
(Triphenyl-lambda4-sulfanyl) 1,1,2,2-tetrafluoro-2-(5-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
CID 87402731
1,1,2,2-Tetrafluoro-2-(6-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate;triphenylsulfanium
CID 87402849
(Triphenyl-lambda4-sulfanyl) 1,1,2,2-tetrafluoro-2-(6-oxo-2-bicyclo[2.2.1]heptanyl)ethanesulfonate
CID 87402851
4-[3-Fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one
CID 88896425

Frequently Asked Questions

What is the IUPAC name of 1-[5-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone?
The IUPAC name of 1-[5-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone (CID 163297667) is 1-[5-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone.
What is the SMILES notation for 1-[5-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone?
The canonical SMILES for 1-[5-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone is CC(=O)C1CC2CC1CC2C(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[5-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone?
The InChIKey is LVTCZMYSDJTEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2O3S/c1-10(19)14-8-12-7-11(14)9-15(12)16(17,18)22(20,21)13-5-3-2-4-6-13/h2-6,11-12,14-15H,7-9H2,1H3.
What are the key properties of 1-[5-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone?
1-[5-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone has a molecular weight of 328.38 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[benzenesulfonyl(difluoro)methyl]-2-bicyclo[2.2.1]heptanyl]ethanone is sourced from PubChem (CID 163297667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).