(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate

C14H17FO3S — CID 144573128

IUPAC(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC2CC(F)C(O)S2)c1
InChIInChI=1S/C14H17FO3S/c1-8-3-9(2)5-10(4-8)13(16)18-7-11-6-12(15)14(17)19-11/h3-5,11-12,14,17H,6-7H2,1-2H3
InChIKeyZURCNSKBEOTVFP-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.62
Rot. Bonds3

About (4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate

(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate (PubChem CID 144573128) has the molecular formula C14H17FO3S and a molecular weight of 284.35 g/mol. Its IUPAC name is (4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate.

Molecular Properties

Compound Name(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate
PubChem CID144573128
Molecular FormulaC14H17FO3S
Molecular Weight284.35 g/mol
Exact Mass284.09
IUPAC Name(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC2CC(F)C(O)S2)c1
InChIInChI=1S/C14H17FO3S/c1-8-3-9(2)5-10(4-8)13(16)18-7-11-6-12(15)14(17)19-11/h3-5,11-12,14,17H,6-7H2,1-2H3
InChIKeyZURCNSKBEOTVFP-UHFFFAOYSA-N
XLogP2.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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 4-phenylbenzoate;4-phenylbenzoic acid
CID 144573268
(5-oxopyrrolidin-2-yl)methyl 3-fluoro-5-methylbenzoate
CID 75494429
(3,5-dimethylbenzoyl) 3,5-dimethylbenzoate
CID 11780991
5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolan-2-ol
CID 144573190
[(2R,4S)-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate
CID 144905604
[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 3,5-dimethylbenzoate
CID 97047531
[(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate
CID 118108788
[(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate
CID 169437438
[2-(dimethylamino)-2-methylpropyl] 3,5-dimethylbenzoate
CID 71391256
benzyl 3,5-dimethylbenzoate
CID 54359872
ethyl 3-iodo-5-methylbenzoate
CID 79018034

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate?
The IUPAC name of (4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate (CID 144573128) is (4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate.
What is the SMILES notation for (4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate?
The canonical SMILES for (4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCC2CC(F)C(O)S2)c1.
What is the InChIKey of (4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate?
The InChIKey is ZURCNSKBEOTVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3S/c1-8-3-9(2)5-10(4-8)13(16)18-7-11-6-12(15)14(17)19-11/h3-5,11-12,14,17H,6-7H2,1-2H3.
What are the key properties of (4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate?
(4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate has a molecular weight of 284.35 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-5-hydroxythiolan-2-yl)methyl 3,5-dimethylbenzoate is sourced from PubChem (CID 144573128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).