methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxylate

C19H22BrF3O6S — CID 66918833

IUPACmethyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C[C@@H]1OC1CCOCC1
InChIInChI=1S/C19H22BrF3O6S/c1-27-18(24)14-9-13(10-16(14)29-12-4-6-28-7-5-12)30(25,26)17-3-2-11(20)8-15(17)19(21,22)23/h2-3,8,12-14,16H,4-7,9-10H2,1H3/t13-,14-,16-/m0/s1
InChIKeyLYYVRHJZLCTDAP-DZKIICNBSA-N
MW515.34 g/mol
LogP3.76
Rot. Bonds5

About methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxylate

methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxylate (PubChem CID 66918833) has the molecular formula C19H22BrF3O6S and a molecular weight of 515.34 g/mol. Its IUPAC name is methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxylate
PubChem CID66918833
Molecular FormulaC19H22BrF3O6S
Molecular Weight515.34 g/mol
Exact Mass514.03
IUPAC Namemethyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C[C@@H]1OC1CCOCC1
InChIInChI=1S/C19H22BrF3O6S/c1-27-18(24)14-9-13(10-16(14)29-12-4-6-28-7-5-12)30(25,26)17-3-2-11(20)8-15(17)19(21,22)23/h2-3,8,12-14,16H,4-7,9-10H2,1H3/t13-,14-,16-/m0/s1
InChIKeyLYYVRHJZLCTDAP-DZKIICNBSA-N
XLogP3.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxylate (CID 66918833) is methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxylate is COC(=O)[C@H]1C[C@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C[C@@H]1OC1CCOCC1.
What is the InChIKey of methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxylate?
The InChIKey is LYYVRHJZLCTDAP-DZKIICNBSA-N. The full InChI is InChI=1S/C19H22BrF3O6S/c1-27-18(24)14-9-13(10-16(14)29-12-4-6-28-7-5-12)30(25,26)17-3-2-11(20)8-15(17)19(21,22)23/h2-3,8,12-14,16H,4-7,9-10H2,1H3/t13-,14-,16-/m0/s1.
What are the key properties of methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxylate?
methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxylate has a molecular weight of 515.34 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxylate is sourced from PubChem (CID 66918833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).