[(2S,3S,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate

C19H15Cl2FO5S — CID 118337865

IUPAC[(2S,3S,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate
SMILESO=C(OC[C@@H]1SC(O)[C@@H](F)[C@@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H15Cl2FO5S/c20-12-5-1-10(2-6-12)17(23)26-9-14-16(15(22)19(25)28-14)27-18(24)11-3-7-13(21)8-4-11/h1-8,14-16,19,25H,9H2/t14-,15-,16+,19?/m0/s1
InChIKeyJYYZTTCJNXRCIX-IZQGTLBWSA-N
MW445.30 g/mol
LogP4.15
Rot. Bonds5

About [(2S,3S,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate

[(2S,3S,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate (PubChem CID 118337865) has the molecular formula C19H15Cl2FO5S and a molecular weight of 445.30 g/mol. Its IUPAC name is [(2S,3S,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[(2S,3S,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate
PubChem CID118337865
Molecular FormulaC19H15Cl2FO5S
Molecular Weight445.30 g/mol
Exact Mass444.00
IUPAC Name[(2S,3S,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate
SMILESO=C(OC[C@@H]1SC(O)[C@@H](F)[C@@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H15Cl2FO5S/c20-12-5-1-10(2-6-12)17(23)26-9-14-16(15(22)19(25)28-14)27-18(24)11-3-7-13(21)8-4-11/h1-8,14-16,19,25H,9H2/t14-,15-,16+,19?/m0/s1
InChIKeyJYYZTTCJNXRCIX-IZQGTLBWSA-N
XLogP4.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,3S,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate with MolForge

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Related Compounds

[(2S,3S,4S)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate
CID 118337889
[(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate
CID 118108788
[(2R,3S,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate;[(2R,3S,4S,5R)-4-fluoro-5-hydroxy-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate
CID 161132341
[(2R,3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 118108917
4-chlorobenzoic acid;[(2S)-3-(4-chlorobenzoyl)oxy-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate
CID 144905449
[(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
[(2R,3R,4R)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-methyloxolan-2-yl]methyl 4-chlorobenzoate
CID 146406661
[(2R,3S,4S)-4-fluoro-5-(hydroxyamino)-3-[4-(trifluoromethyl)benzoyl]oxythiolan-2-yl]methyl 4-(trifluoromethyl)benzoate
CID 144573132
[(2R,3R,4R,5S)-3,4-bis[(4-chlorobenzoyl)oxy]-5-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 165347928
[(3R,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-(hydroxyamino)oxolan-2-yl]methyl 4-chlorobenzoate
CID 155417465
[(2R)-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate
CID 118337963
[(2R,4S,5R)-5-acetyloxy-4-fluoro-3-(naphthalene-2-carbonyloxy)thiolan-2-yl]methyl naphthalene-2-carboxylate
CID 155417516

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate?
The IUPAC name of [(2S,3S,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate (CID 118337865) is [(2S,3S,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [(2S,3S,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [(2S,3S,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate is O=C(OC[C@@H]1SC(O)[C@@H](F)[C@@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [(2S,3S,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate?
The InChIKey is JYYZTTCJNXRCIX-IZQGTLBWSA-N. The full InChI is InChI=1S/C19H15Cl2FO5S/c20-12-5-1-10(2-6-12)17(23)26-9-14-16(15(22)19(25)28-14)27-18(24)11-3-7-13(21)8-4-11/h1-8,14-16,19,25H,9H2/t14-,15-,16+,19?/m0/s1.
What are the key properties of [(2S,3S,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate?
[(2S,3S,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate has a molecular weight of 445.30 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-3-(4-chlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 118337865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).