[(2S,3S,4S)-2-bromo-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 2,4-dichlorobenzoate;[(2R,3S,4S)-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 2,4-dichlorobenzoate

C38H25BrCl8F2O10S — CID 161193557

IUPAC[(2S,3S,4S)-2-bromo-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 2,4-dichlorobenzoate;[(2R,3S,4S)-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 2,4-dichlorobenzoate
SMILESO=C(OC[C@H]1SC(O)[C@@H](F)[C@@H]1OC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl.O=C[C@@H](F)[C@H](OC(=O)c1ccc(Cl)cc1Cl)[C@@H](Br)COC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H12BrCl4FO5.C19H13Cl4FO5S/c20-13(8-29-18(27)11-3-1-9(21)5-14(11)23)17(16(25)7-26)30-19(28)12-4-2-10(22)6-15(12)24;20-8-1-3-10(12(22)5-8)17(25)28-7-14-16(15(24)19(27)30-14)29-18(26)11-4-2-9(21)6-13(11)23/h1-7,13,16-17H,8H2;1-6,14-16,19,27H,7H2/t13-,16+,17+;14-,15+,16-,19?/m01/s1
InChIKeyUUAUUKYFVWBBEF-BVAXFTRRSA-N
MW1075.20 g/mol
LogP11.44
Rot. Bonds13

About [(2S,3S,4S)-2-bromo-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 2,4-dichlorobenzoate;[(2R,3S,4S)-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 2,4-dichlorobenzoate

[(2S,3S,4S)-2-bromo-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 2,4-dichlorobenzoate;[(2R,3S,4S)-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 2,4-dichlorobenzoate (PubChem CID 161193557) has the molecular formula C38H25BrCl8F2O10S and a molecular weight of 1075.20 g/mol. Its IUPAC name is [(2S,3S,4S)-2-bromo-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 2,4-dichlorobenzoate;[(2R,3S,4S)-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[(2S,3S,4S)-2-bromo-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 2,4-dichlorobenzoate;[(2R,3S,4S)-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 2,4-dichlorobenzoate
PubChem CID161193557
Molecular FormulaC38H25BrCl8F2O10S
Molecular Weight1075.20 g/mol
Exact Mass1069.78
IUPAC Name[(2S,3S,4S)-2-bromo-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 2,4-dichlorobenzoate;[(2R,3S,4S)-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 2,4-dichlorobenzoate
SMILESO=C(OC[C@H]1SC(O)[C@@H](F)[C@@H]1OC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl.O=C[C@@H](F)[C@H](OC(=O)c1ccc(Cl)cc1Cl)[C@@H](Br)COC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H12BrCl4FO5.C19H13Cl4FO5S/c20-13(8-29-18(27)11-3-1-9(21)5-14(11)23)17(16(25)7-26)30-19(28)12-4-2-10(22)6-15(12)24;20-8-1-3-10(12(22)5-8)17(25)28-7-14-16(15(24)19(27)30-14)29-18(26)11-4-2-9(21)6-13(11)23/h1-7,13,16-17H,8H2;1-6,14-16,19,27H,7H2/t13-,16+,17+;14-,15+,16-,19?/m01/s1
InChIKeyUUAUUKYFVWBBEF-BVAXFTRRSA-N
XLogP11.44
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.20
LogP ≤ 511.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(2S,3S,4S)-2-bromo-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 2,4-dichlorobenzoate;[(2R,3S,4S)-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 2,4-dichlorobenzoate with MolForge

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Related Compounds

[2-bromo-3-(4-chlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 4-chlorobenzoate
CID 118108899
[(2S,3S,4S)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate
CID 118337889
[(2R,4S)-2-bromo-4-fluoro-5-iminopentyl] 2,4-dichlorobenzoate
CID 129299939
[(1Z,2R,3S,4S)-4-bromo-2-fluoro-1-methoxyimino-5-(4-nitrobenzoyl)oxypentan-3-yl] 2-chloro-4-nitrobenzoate
CID 140945607
[bis[(2,4-dichlorobenzoyl)oxy]methoxy-(2,4-dichlorobenzoyl)oxymethyl] 2,4-dichlorobenzoate
CID 57177466
[(2S,4Z)-1-bromo-4-methoxyimino-3-methylbutan-2-yl] 2,4-dichlorobenzoate
CID 172919351
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dichlorobenzoate
CID 11905182
[(2S)-1-amino-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508328
2,2-difluoroethyl 4-amino-2-chlorobenzoate
CID 61322786
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate
CID 13293303
(4-chlorophenyl)methyl 2,4-dichlorobenzoate
CID 962047
cyclopropylmethyl 2-amino-4-chlorobenzoate
CID 28690164

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-2-bromo-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 2,4-dichlorobenzoate;[(2R,3S,4S)-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 2,4-dichlorobenzoate?
The IUPAC name of [(2S,3S,4S)-2-bromo-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 2,4-dichlorobenzoate;[(2R,3S,4S)-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 2,4-dichlorobenzoate (CID 161193557) is [(2S,3S,4S)-2-bromo-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 2,4-dichlorobenzoate;[(2R,3S,4S)-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 2,4-dichlorobenzoate.
What is the SMILES notation for [(2S,3S,4S)-2-bromo-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 2,4-dichlorobenzoate;[(2R,3S,4S)-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 2,4-dichlorobenzoate?
The canonical SMILES for [(2S,3S,4S)-2-bromo-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 2,4-dichlorobenzoate;[(2R,3S,4S)-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 2,4-dichlorobenzoate is O=C(OC[C@H]1SC(O)[C@@H](F)[C@@H]1OC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl.O=C[C@@H](F)[C@H](OC(=O)c1ccc(Cl)cc1Cl)[C@@H](Br)COC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2S,3S,4S)-2-bromo-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 2,4-dichlorobenzoate;[(2R,3S,4S)-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 2,4-dichlorobenzoate?
The InChIKey is UUAUUKYFVWBBEF-BVAXFTRRSA-N. The full InChI is InChI=1S/C19H12BrCl4FO5.C19H13Cl4FO5S/c20-13(8-29-18(27)11-3-1-9(21)5-14(11)23)17(16(25)7-26)30-19(28)12-4-2-10(22)6-15(12)24;20-8-1-3-10(12(22)5-8)17(25)28-7-14-16(15(24)19(27)30-14)29-18(26)11-4-2-9(21)6-13(11)23/h1-7,13,16-17H,8H2;1-6,14-16,19,27H,7H2/t13-,16+,17+;14-,15+,16-,19?/m01/s1.
What are the key properties of [(2S,3S,4S)-2-bromo-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 2,4-dichlorobenzoate;[(2R,3S,4S)-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 2,4-dichlorobenzoate?
[(2S,3S,4S)-2-bromo-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 2,4-dichlorobenzoate;[(2R,3S,4S)-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 2,4-dichlorobenzoate has a molecular weight of 1075.20 g/mol, XLogP of 11.44, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-2-bromo-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 2,4-dichlorobenzoate;[(2R,3S,4S)-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 2,4-dichlorobenzoate is sourced from PubChem (CID 161193557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).