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

C17H20BrF3O5S — CID 66919110

IUPACmethyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C[C@@H]1OC(C)C
InChIInChI=1S/C17H20BrF3O5S/c1-9(2)26-14-8-11(7-12(14)16(22)25-3)27(23,24)15-5-4-10(18)6-13(15)17(19,20)21/h4-6,9,11-12,14H,7-8H2,1-3H3/t11-,12-,14-/m0/s1
InChIKeyAXHGHAFZGOBTFW-OBJOEFQTSA-N
MW473.31 g/mol
LogP3.99
Rot. Bonds5

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

methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylate (PubChem CID 66919110) has the molecular formula C17H20BrF3O5S and a molecular weight of 473.31 g/mol. Its IUPAC name is methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylate
PubChem CID66919110
Molecular FormulaC17H20BrF3O5S
Molecular Weight473.31 g/mol
Exact Mass472.02
IUPAC Namemethyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C[C@@H]1OC(C)C
InChIInChI=1S/C17H20BrF3O5S/c1-9(2)26-14-8-11(7-12(14)16(22)25-3)27(23,24)15-5-4-10(18)6-13(15)17(19,20)21/h4-6,9,11-12,14H,7-8H2,1-3H3/t11-,12-,14-/m0/s1
InChIKeyAXHGHAFZGOBTFW-OBJOEFQTSA-N
XLogP3.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.31
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylate (CID 66919110) is methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylate is COC(=O)[C@H]1C[C@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C[C@@H]1OC(C)C.
What is the InChIKey of methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylate?
The InChIKey is AXHGHAFZGOBTFW-OBJOEFQTSA-N. The full InChI is InChI=1S/C17H20BrF3O5S/c1-9(2)26-14-8-11(7-12(14)16(22)25-3)27(23,24)15-5-4-10(18)6-13(15)17(19,20)21/h4-6,9,11-12,14H,7-8H2,1-3H3/t11-,12-,14-/m0/s1.
What are the key properties of methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylate?
methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylate has a molecular weight of 473.31 g/mol, XLogP of 3.99, 5 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-propan-2-yloxycyclopentane-1-carboxylate is sourced from PubChem (CID 66919110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).