1-methyl-4-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]sulfonylbenzene

C17H15F3O2S — CID 24866241

IUPAC1-methyl-4-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)[C@@H]2C[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H15F3O2S/c1-11-2-8-14(9-3-11)23(21,22)16-10-15(16)12-4-6-13(7-5-12)17(18,19)20/h2-9,15-16H,10H2,1H3/t15-,16+/m0/s1
InChIKeyOTRQQDKHESSHRU-JKSUJKDBSA-N
MW340.37 g/mol
LogP4.34
Rot. Bonds3

About 1-methyl-4-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]sulfonylbenzene

1-methyl-4-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]sulfonylbenzene (PubChem CID 24866241) has the molecular formula C17H15F3O2S and a molecular weight of 340.37 g/mol. Its IUPAC name is 1-methyl-4-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]sulfonylbenzene
PubChem CID24866241
Molecular FormulaC17H15F3O2S
Molecular Weight340.37 g/mol
Exact Mass340.07
IUPAC Name1-methyl-4-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)[C@@H]2C[C@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H15F3O2S/c1-11-2-8-14(9-3-11)23(21,22)16-10-15(16)12-4-6-13(7-5-12)17(18,19)20/h2-9,15-16H,10H2,1H3/t15-,16+/m0/s1
InChIKeyOTRQQDKHESSHRU-JKSUJKDBSA-N
XLogP4.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]sulfonylbenzene (CID 24866241) is 1-methyl-4-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]sulfonylbenzene is Cc1ccc(S(=O)(=O)[C@@H]2C[C@H]2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-methyl-4-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]sulfonylbenzene?
The InChIKey is OTRQQDKHESSHRU-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H15F3O2S/c1-11-2-8-14(9-3-11)23(21,22)16-10-15(16)12-4-6-13(7-5-12)17(18,19)20/h2-9,15-16H,10H2,1H3/t15-,16+/m0/s1.
What are the key properties of 1-methyl-4-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]sulfonylbenzene?
1-methyl-4-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]sulfonylbenzene has a molecular weight of 340.37 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]sulfonylbenzene is sourced from PubChem (CID 24866241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).