(4-fluoro-5-hydroxythiolan-2-yl)methyl 4-phenylbenzoate;4-phenylbenzoic acid

C31H27FO5S — CID 144573268

IUPAC(4-fluoro-5-hydroxythiolan-2-yl)methyl 4-phenylbenzoate;4-phenylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)cc1.O=C(OCC1CC(F)C(O)S1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H17FO3S.C13H10O2/c19-16-10-15(23-18(16)21)11-22-17(20)14-8-6-13(7-9-14)12-4-2-1-3-5-12;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,15-16,18,21H,10-11H2;1-9H,(H,14,15)
InChIKeyZRAORONXVNSLIX-UHFFFAOYSA-N
MW530.62 g/mol
LogP6.72
Rot. Bonds6

About (4-fluoro-5-hydroxythiolan-2-yl)methyl 4-phenylbenzoate;4-phenylbenzoic acid

(4-fluoro-5-hydroxythiolan-2-yl)methyl 4-phenylbenzoate;4-phenylbenzoic acid (PubChem CID 144573268) has the molecular formula C31H27FO5S and a molecular weight of 530.62 g/mol. Its IUPAC name is (4-fluoro-5-hydroxythiolan-2-yl)methyl 4-phenylbenzoate;4-phenylbenzoic acid.

Molecular Properties

Compound Name(4-fluoro-5-hydroxythiolan-2-yl)methyl 4-phenylbenzoate;4-phenylbenzoic acid
PubChem CID144573268
Molecular FormulaC31H27FO5S
Molecular Weight530.62 g/mol
Exact Mass530.16
IUPAC Name(4-fluoro-5-hydroxythiolan-2-yl)methyl 4-phenylbenzoate;4-phenylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2)cc1.O=C(OCC1CC(F)C(O)S1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H17FO3S.C13H10O2/c19-16-10-15(23-18(16)21)11-22-17(20)14-8-6-13(7-9-14)12-4-2-1-3-5-12;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,15-16,18,21H,10-11H2;1-9H,(H,14,15)
InChIKeyZRAORONXVNSLIX-UHFFFAOYSA-N
XLogP6.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethylbenzoic acid;ethane;(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate
CID 144573127
(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate
CID 144573128
[(2R)-4-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate
CID 144905484
[(2S)-5-acetyloxythiolan-2-yl]methyl 4-phenylbenzoate
CID 118338063
2-bicyclo[2.2.1]hept-5-enylmethyl 4-phenylbenzoate
CID 22237216
[(2R,4S)-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate
CID 144905604
[(2R,3S,5R)-5-acetyloxy-3-fluorooxolan-2-yl]methyl 4-phenylbenzoate
CID 101236200
[(2R,3R,4S)-3,4,5-tris[(4-phenylbenzoyl)oxy]thiolan-2-yl]methyl 4-phenylbenzoate
CID 118337718
4-[4-(2-aminoethoxycarbonyl)phenyl]benzoic acid
CID 139668907
[(2S,4R,5S)-4-hydroxy-5-methoxyoxolan-2-yl]methyl 4-phenylbenzoate
CID 67760613
[(2R)-3-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate
CID 144905437
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-5-hydroxythiolan-2-yl)methyl 4-phenylbenzoate;4-phenylbenzoic acid?
The IUPAC name of (4-fluoro-5-hydroxythiolan-2-yl)methyl 4-phenylbenzoate;4-phenylbenzoic acid (CID 144573268) is (4-fluoro-5-hydroxythiolan-2-yl)methyl 4-phenylbenzoate;4-phenylbenzoic acid.
What is the SMILES notation for (4-fluoro-5-hydroxythiolan-2-yl)methyl 4-phenylbenzoate;4-phenylbenzoic acid?
The canonical SMILES for (4-fluoro-5-hydroxythiolan-2-yl)methyl 4-phenylbenzoate;4-phenylbenzoic acid is O=C(O)c1ccc(-c2ccccc2)cc1.O=C(OCC1CC(F)C(O)S1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-fluoro-5-hydroxythiolan-2-yl)methyl 4-phenylbenzoate;4-phenylbenzoic acid?
The InChIKey is ZRAORONXVNSLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO3S.C13H10O2/c19-16-10-15(23-18(16)21)11-22-17(20)14-8-6-13(7-9-14)12-4-2-1-3-5-12;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,15-16,18,21H,10-11H2;1-9H,(H,14,15).
What are the key properties of (4-fluoro-5-hydroxythiolan-2-yl)methyl 4-phenylbenzoate;4-phenylbenzoic acid?
(4-fluoro-5-hydroxythiolan-2-yl)methyl 4-phenylbenzoate;4-phenylbenzoic acid has a molecular weight of 530.62 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-5-hydroxythiolan-2-yl)methyl 4-phenylbenzoate;4-phenylbenzoic acid is sourced from PubChem (CID 144573268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).