[(1S,2S,3S,4R)-4-(4-bromobenzoyl)oxy-3-chloro-2-methylsulfanylcyclopentyl] 4-bromobenzoate

C20H17Br2ClO4S — CID 10721347

IUPAC[(1S,2S,3S,4R)-4-(4-bromobenzoyl)oxy-3-chloro-2-methylsulfanylcyclopentyl] 4-bromobenzoate
SMILESCS[C@@H]1[C@@H](Cl)[C@H](OC(=O)c2ccc(Br)cc2)C[C@@H]1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H17Br2ClO4S/c1-28-18-16(27-20(25)12-4-8-14(22)9-5-12)10-15(17(18)23)26-19(24)11-2-6-13(21)7-3-11/h2-9,15-18H,10H2,1H3/t15-,16+,17+,18+/m1/s1
InChIKeyRSSWDZSSMREPAA-OWSLCNJRSA-N
MW548.68 g/mol
LogP5.71
Rot. Bonds5

About [(1S,2S,3S,4R)-4-(4-bromobenzoyl)oxy-3-chloro-2-methylsulfanylcyclopentyl] 4-bromobenzoate

[(1S,2S,3S,4R)-4-(4-bromobenzoyl)oxy-3-chloro-2-methylsulfanylcyclopentyl] 4-bromobenzoate (PubChem CID 10721347) has the molecular formula C20H17Br2ClO4S and a molecular weight of 548.68 g/mol. Its IUPAC name is [(1S,2S,3S,4R)-4-(4-bromobenzoyl)oxy-3-chloro-2-methylsulfanylcyclopentyl] 4-bromobenzoate.

Molecular Properties

Compound Name[(1S,2S,3S,4R)-4-(4-bromobenzoyl)oxy-3-chloro-2-methylsulfanylcyclopentyl] 4-bromobenzoate
PubChem CID10721347
Molecular FormulaC20H17Br2ClO4S
Molecular Weight548.68 g/mol
Exact Mass545.89
IUPAC Name[(1S,2S,3S,4R)-4-(4-bromobenzoyl)oxy-3-chloro-2-methylsulfanylcyclopentyl] 4-bromobenzoate
SMILESCS[C@@H]1[C@@H](Cl)[C@H](OC(=O)c2ccc(Br)cc2)C[C@@H]1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H17Br2ClO4S/c1-28-18-16(27-20(25)12-4-8-14(22)9-5-12)10-15(17(18)23)26-19(24)11-2-6-13(21)7-3-11/h2-9,15-18H,10H2,1H3/t15-,16+,17+,18+/m1/s1
InChIKeyRSSWDZSSMREPAA-OWSLCNJRSA-N
XLogP5.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(1S,2S,3S,4R)-4-(4-bromobenzoyl)oxy-3-chloro-2-methylsulfanylcyclopentyl] 4-bromobenzoate with MolForge

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Related Compounds

[(1R,2R,4R,5R)-5-(4-bromobenzoyl)oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl] 4-bromobenzoate
CID 139115330
[(1R,2S,5R,9S)-9-hydroxy-2-bicyclo[3.3.1]nonanyl] 4-bromobenzoate
CID 10020062
[(1S,3S)-3-hydroxycyclopentyl] 4-bromobenzoate
CID 135283023
[(1R,2R)-2-(4-bromobenzoyl)oxycyclohexyl] naphthalene-2-carboxylate
CID 101005151
acetyl 4-bromobenzoate
CID 12637961
(1S,3R,4R,5R)-3-(4-bromobenzoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 25158038
[(2S,3S)-2-ethenyloxolan-3-yl] 4-bromobenzoate
CID 10085967
3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl 4-bromobenzoate
CID 101134590
(3-cyanocyclopentyl) 4-bromobenzoate
CID 71912025
3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 4-bromobenzoate
CID 5251664
(4-bromobenzoyl) 4-methylbenzenecarboperoxoate
CID 163445430
1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
CID 86068214

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R)-4-(4-bromobenzoyl)oxy-3-chloro-2-methylsulfanylcyclopentyl] 4-bromobenzoate?
The IUPAC name of [(1S,2S,3S,4R)-4-(4-bromobenzoyl)oxy-3-chloro-2-methylsulfanylcyclopentyl] 4-bromobenzoate (CID 10721347) is [(1S,2S,3S,4R)-4-(4-bromobenzoyl)oxy-3-chloro-2-methylsulfanylcyclopentyl] 4-bromobenzoate.
What is the SMILES notation for [(1S,2S,3S,4R)-4-(4-bromobenzoyl)oxy-3-chloro-2-methylsulfanylcyclopentyl] 4-bromobenzoate?
The canonical SMILES for [(1S,2S,3S,4R)-4-(4-bromobenzoyl)oxy-3-chloro-2-methylsulfanylcyclopentyl] 4-bromobenzoate is CS[C@@H]1[C@@H](Cl)[C@H](OC(=O)c2ccc(Br)cc2)C[C@@H]1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [(1S,2S,3S,4R)-4-(4-bromobenzoyl)oxy-3-chloro-2-methylsulfanylcyclopentyl] 4-bromobenzoate?
The InChIKey is RSSWDZSSMREPAA-OWSLCNJRSA-N. The full InChI is InChI=1S/C20H17Br2ClO4S/c1-28-18-16(27-20(25)12-4-8-14(22)9-5-12)10-15(17(18)23)26-19(24)11-2-6-13(21)7-3-11/h2-9,15-18H,10H2,1H3/t15-,16+,17+,18+/m1/s1.
What are the key properties of [(1S,2S,3S,4R)-4-(4-bromobenzoyl)oxy-3-chloro-2-methylsulfanylcyclopentyl] 4-bromobenzoate?
[(1S,2S,3S,4R)-4-(4-bromobenzoyl)oxy-3-chloro-2-methylsulfanylcyclopentyl] 4-bromobenzoate has a molecular weight of 548.68 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R)-4-(4-bromobenzoyl)oxy-3-chloro-2-methylsulfanylcyclopentyl] 4-bromobenzoate is sourced from PubChem (CID 10721347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).