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

C15H16BrF3O5S — CID 66918947

IUPACmethyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C[C@@H]1OC
InChIInChI=1S/C15H16BrF3O5S/c1-23-12-7-9(6-10(12)14(20)24-2)25(21,22)13-4-3-8(16)5-11(13)15(17,18)19/h3-5,9-10,12H,6-7H2,1-2H3/t9-,10-,12-/m0/s1
InChIKeyWMBDXMVWUYESFS-NHCYSSNCSA-N
MW445.25 g/mol
LogP3.21
Rot. Bonds4

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

methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylate (PubChem CID 66918947) has the molecular formula C15H16BrF3O5S and a molecular weight of 445.25 g/mol. Its IUPAC name is methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylate
PubChem CID66918947
Molecular FormulaC15H16BrF3O5S
Molecular Weight445.25 g/mol
Exact Mass443.99
IUPAC Namemethyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C[C@@H]1OC
InChIInChI=1S/C15H16BrF3O5S/c1-23-12-7-9(6-10(12)14(20)24-2)25(21,22)13-4-3-8(16)5-11(13)15(17,18)19/h3-5,9-10,12H,6-7H2,1-2H3/t9-,10-,12-/m0/s1
InChIKeyWMBDXMVWUYESFS-NHCYSSNCSA-N
XLogP3.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.25
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-methoxycyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylate (CID 66918947) is methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylate is COC(=O)[C@H]1C[C@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C[C@@H]1OC.
What is the InChIKey of methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylate?
The InChIKey is WMBDXMVWUYESFS-NHCYSSNCSA-N. The full InChI is InChI=1S/C15H16BrF3O5S/c1-23-12-7-9(6-10(12)14(20)24-2)25(21,22)13-4-3-8(16)5-11(13)15(17,18)19/h3-5,9-10,12H,6-7H2,1-2H3/t9-,10-,12-/m0/s1.
What are the key properties of methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylate?
methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylate has a molecular weight of 445.25 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylate is sourced from PubChem (CID 66918947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).