3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2,3-dihydroxypropanoic acid

C9H8ClFO5 — CID 170823922

IUPAC3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2,3-dihydroxypropanoic acid
SMILESO=C(O)C(O)C(O)c1cc(F)cc(Cl)c1O
InChIInChI=1S/C9H8ClFO5/c10-5-2-3(11)1-4(6(5)12)7(13)8(14)9(15)16/h1-2,7-8,12-14H,(H,15,16)
InChIKeyULIHGWJRFBEFGO-UHFFFAOYSA-N
MW250.61 g/mol
LogP0.66
Rot. Bonds3

About 3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2,3-dihydroxypropanoic acid

3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2,3-dihydroxypropanoic acid (PubChem CID 170823922) has the molecular formula C9H8ClFO5 and a molecular weight of 250.61 g/mol. Its IUPAC name is 3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2,3-dihydroxypropanoic acid
PubChem CID170823922
Molecular FormulaC9H8ClFO5
Molecular Weight250.61 g/mol
Exact Mass250.00
IUPAC Name3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2,3-dihydroxypropanoic acid
SMILESO=C(O)C(O)C(O)c1cc(F)cc(Cl)c1O
InChIInChI=1S/C9H8ClFO5/c10-5-2-3(11)1-4(6(5)12)7(13)8(14)9(15)16/h1-2,7-8,12-14H,(H,15,16)
InChIKeyULIHGWJRFBEFGO-UHFFFAOYSA-N
XLogP0.66
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.61
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2,3-dihydroxypropanoic acid (CID 170823922) is 3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2,3-dihydroxypropanoic acid is O=C(O)C(O)C(O)c1cc(F)cc(Cl)c1O.
What is the InChIKey of 3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2,3-dihydroxypropanoic acid?
The InChIKey is ULIHGWJRFBEFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO5/c10-5-2-3(11)1-4(6(5)12)7(13)8(14)9(15)16/h1-2,7-8,12-14H,(H,15,16).
What are the key properties of 3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2,3-dihydroxypropanoic acid?
3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2,3-dihydroxypropanoic acid has a molecular weight of 250.61 g/mol, XLogP of 0.66, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170823922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).