[(1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropyl]-phenylmethanone

C17H13F3O3S — CID 54577912

IUPAC[(1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropyl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1[C@H](C(F)(F)F)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H13F3O3S/c18-17(19,20)14-13(15(21)11-7-3-1-4-8-11)16(14)24(22,23)12-9-5-2-6-10-12/h1-10,13-14,16H/t13-,14+,16+/m1/s1
InChIKeyDSQUQJLMCMAADZ-YCPHGPKFSA-N
MW354.35 g/mol
LogP3.52
Rot. Bonds4

About [(1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropyl]-phenylmethanone

[(1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropyl]-phenylmethanone (PubChem CID 54577912) has the molecular formula C17H13F3O3S and a molecular weight of 354.35 g/mol. Its IUPAC name is [(1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropyl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropyl]-phenylmethanone
PubChem CID54577912
Molecular FormulaC17H13F3O3S
Molecular Weight354.35 g/mol
Exact Mass354.05
IUPAC Name[(1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropyl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1[C@H](C(F)(F)F)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H13F3O3S/c18-17(19,20)14-13(15(21)11-7-3-1-4-8-11)16(14)24(22,23)12-9-5-2-6-10-12/h1-10,13-14,16H/t13-,14+,16+/m1/s1
InChIKeyDSQUQJLMCMAADZ-YCPHGPKFSA-N
XLogP3.52
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,2R,3S)-2-(benzenesulfonyl)-3-phenylcyclopropyl]-phenylmethanone
CID 15419338
(2S,3S)-2-(benzenesulfonyl)-3-(trifluoromethyl)oxirane
CID 97110826
[(1R,2R,3R,4S)-3-(1,1,2,2,2-pentafluoroethyl)-2-bicyclo[2.2.1]hept-5-enyl]-phenylmethanone
CID 11602120
phenyl-[3-(trifluoromethyl)aziridin-2-yl]methanone
CID 15651888
2,2-difluoro-1,3-diphenylpropane-1,3-dione
CID 3317886
benzoic acid;sulfuryl difluoride
CID 22153377
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202
N-(trifluoromethylsulfonyl)benzamide
CID 12023043
[(1R,2R,3R)-1-(benzenesulfonyl)-3-phenyl-2,3-dihydro-1H-inden-2-yl]-(4-methoxyphenyl)methanone
CID 101447787
benzenesulfonylbenzene;oxalic acid
CID 67897674
ethane;trifluoromethylsulfonylbenzene
CID 144556552
6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane
CID 14470256

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropyl]-phenylmethanone?
The IUPAC name of [(1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropyl]-phenylmethanone (CID 54577912) is [(1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropyl]-phenylmethanone.
What is the SMILES notation for [(1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropyl]-phenylmethanone?
The canonical SMILES for [(1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropyl]-phenylmethanone is O=C(c1ccccc1)[C@H]1[C@H](C(F)(F)F)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropyl]-phenylmethanone?
The InChIKey is DSQUQJLMCMAADZ-YCPHGPKFSA-N. The full InChI is InChI=1S/C17H13F3O3S/c18-17(19,20)14-13(15(21)11-7-3-1-4-8-11)16(14)24(22,23)12-9-5-2-6-10-12/h1-10,13-14,16H/t13-,14+,16+/m1/s1.
What are the key properties of [(1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropyl]-phenylmethanone?
[(1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropyl]-phenylmethanone has a molecular weight of 354.35 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R)-2-(benzenesulfonyl)-3-(trifluoromethyl)cyclopropyl]-phenylmethanone is sourced from PubChem (CID 54577912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).