4-chlorobenzoic acid;[(2S)-3-(4-chlorobenzoyl)oxy-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate

C26H21Cl3O7S — CID 144905449

IUPAC4-chlorobenzoic acid;[(2S)-3-(4-chlorobenzoyl)oxy-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate
SMILESO=C(O)c1ccc(Cl)cc1.O=C(OC[C@@H]1SC(O)CC1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H16Cl2O5S.C7H5ClO2/c20-13-5-1-11(2-6-13)18(23)25-10-16-15(9-17(22)27-16)26-19(24)12-3-7-14(21)8-4-12;8-6-3-1-5(2-4-6)7(9)10/h1-8,15-17,22H,9-10H2;1-4H,(H,9,10)/t15?,16-,17?;/m0./s1
InChIKeyOMFDYIUHYKAITM-NFYGTXRPSA-N
MW583.87 g/mol
LogP6.24
Rot. Bonds6

About 4-chlorobenzoic acid;[(2S)-3-(4-chlorobenzoyl)oxy-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate

4-chlorobenzoic acid;[(2S)-3-(4-chlorobenzoyl)oxy-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate (PubChem CID 144905449) has the molecular formula C26H21Cl3O7S and a molecular weight of 583.87 g/mol. Its IUPAC name is 4-chlorobenzoic acid;[(2S)-3-(4-chlorobenzoyl)oxy-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name4-chlorobenzoic acid;[(2S)-3-(4-chlorobenzoyl)oxy-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate
PubChem CID144905449
Molecular FormulaC26H21Cl3O7S
Molecular Weight583.87 g/mol
Exact Mass582.01
IUPAC Name4-chlorobenzoic acid;[(2S)-3-(4-chlorobenzoyl)oxy-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate
SMILESO=C(O)c1ccc(Cl)cc1.O=C(OC[C@@H]1SC(O)CC1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H16Cl2O5S.C7H5ClO2/c20-13-5-1-11(2-6-13)18(23)25-10-16-15(9-17(22)27-16)26-19(24)12-3-7-14(21)8-4-12;8-6-3-1-5(2-4-6)7(9)10/h1-8,15-17,22H,9-10H2;1-4H,(H,9,10)/t15?,16-,17?;/m0./s1
InChIKeyOMFDYIUHYKAITM-NFYGTXRPSA-N
XLogP6.24
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.87
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,3S,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate
CID 118337865
[(2R)-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate
CID 118337963
[(2S,3R,5S)-5-chloro-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11407758
[(2R,3R,4R,5S)-3,4-bis[(4-chlorobenzoyl)oxy]-5-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 165347928
[(2R,5R)-3-(4-chlorobenzoyl)oxy-5-cyanooxolan-2-yl]methyl 4-chlorobenzoate
CID 170584848
[(2R)-3-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate
CID 144905437
[(2R,3S,5S)-3-(4-chlorobenzoyl)oxy-5-phosphonooxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11317840
[(2S,3S,4S)-3,4-bis[(4-chlorobenzoyl)oxy]-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate;[(2S,3S,4S)-3,4-dibenzoyloxy-5-hydroxythiolan-2-yl]methyl benzoate;[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-hydroxy-3,4-bis(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate
CID 159754149
4-chloro(13C)benzoic acid
CID 66995527
[(2R,3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 118108917
[(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate
CID 118108788
[(2R,3R)-3-benzoyloxy-5-[(3E)-3-methylpenta-1,3-dien-2-yl]oxythiolan-2-yl]methyl benzoate
CID 144905462

Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzoic acid;[(2S)-3-(4-chlorobenzoyl)oxy-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate?
The IUPAC name of 4-chlorobenzoic acid;[(2S)-3-(4-chlorobenzoyl)oxy-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate (CID 144905449) is 4-chlorobenzoic acid;[(2S)-3-(4-chlorobenzoyl)oxy-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for 4-chlorobenzoic acid;[(2S)-3-(4-chlorobenzoyl)oxy-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate?
The canonical SMILES for 4-chlorobenzoic acid;[(2S)-3-(4-chlorobenzoyl)oxy-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate is O=C(O)c1ccc(Cl)cc1.O=C(OC[C@@H]1SC(O)CC1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzoic acid;[(2S)-3-(4-chlorobenzoyl)oxy-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate?
The InChIKey is OMFDYIUHYKAITM-NFYGTXRPSA-N. The full InChI is InChI=1S/C19H16Cl2O5S.C7H5ClO2/c20-13-5-1-11(2-6-13)18(23)25-10-16-15(9-17(22)27-16)26-19(24)12-3-7-14(21)8-4-12;8-6-3-1-5(2-4-6)7(9)10/h1-8,15-17,22H,9-10H2;1-4H,(H,9,10)/t15?,16-,17?;/m0./s1.
What are the key properties of 4-chlorobenzoic acid;[(2S)-3-(4-chlorobenzoyl)oxy-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate?
4-chlorobenzoic acid;[(2S)-3-(4-chlorobenzoyl)oxy-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate has a molecular weight of 583.87 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzoic acid;[(2S)-3-(4-chlorobenzoyl)oxy-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 144905449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).