[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate

C9H13FO7S — CID 118119154

IUPAC[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate
SMILESO=C(CO)OC[C@H]1SC(O)[C@@H](F)[C@@H]1OC(=O)CO
InChIInChI=1S/C9H13FO7S/c10-7-8(17-6(14)2-12)4(18-9(7)15)3-16-5(13)1-11/h4,7-9,11-12,15H,1-3H2/t4-,7+,8-,9?/m1/s1
InChIKeySJNLMWRMTZFXNI-NGOUYCBCSA-N
MW284.26 g/mol
LogP-1.80
Rot. Bonds5

About [(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate

[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate (PubChem CID 118119154) has the molecular formula C9H13FO7S and a molecular weight of 284.26 g/mol. Its IUPAC name is [(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate.

Molecular Properties

Compound Name[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate
PubChem CID118119154
Molecular FormulaC9H13FO7S
Molecular Weight284.26 g/mol
Exact Mass284.04
IUPAC Name[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate
SMILESO=C(CO)OC[C@H]1SC(O)[C@@H](F)[C@@H]1OC(=O)CO
InChIInChI=1S/C9H13FO7S/c10-7-8(17-6(14)2-12)4(18-9(7)15)3-16-5(13)1-11/h4,7-9,11-12,15H,1-3H2/t4-,7+,8-,9?/m1/s1
InChIKeySJNLMWRMTZFXNI-NGOUYCBCSA-N
XLogP-1.80
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 5-1.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate?
The IUPAC name of [(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate (CID 118119154) is [(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate.
What is the SMILES notation for [(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate?
The canonical SMILES for [(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate is O=C(CO)OC[C@H]1SC(O)[C@@H](F)[C@@H]1OC(=O)CO.
What is the InChIKey of [(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate?
The InChIKey is SJNLMWRMTZFXNI-NGOUYCBCSA-N. The full InChI is InChI=1S/C9H13FO7S/c10-7-8(17-6(14)2-12)4(18-9(7)15)3-16-5(13)1-11/h4,7-9,11-12,15H,1-3H2/t4-,7+,8-,9?/m1/s1.
What are the key properties of [(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate?
[(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate has a molecular weight of 284.26 g/mol, XLogP of -1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4-fluoro-5-hydroxy-3-(2-hydroxyacetyl)oxythiolan-2-yl]methyl 2-hydroxyacetate is sourced from PubChem (CID 118119154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).