(3S)-3-(2-chloro-6-fluorophenyl)-3-hydroxypropanoic acid

C9H8ClFO3 — CID 94425333

IUPAC(3S)-3-(2-chloro-6-fluorophenyl)-3-hydroxypropanoic acid
SMILESO=C(O)C[C@H](O)c1c(F)cccc1Cl
InChIInChI=1S/C9H8ClFO3/c10-5-2-1-3-6(11)9(5)7(12)4-8(13)14/h1-3,7,12H,4H2,(H,13,14)/t7-/m0/s1
InChIKeyWCJJEFMZULWAJP-ZETCQYMHSA-N
MW218.61 g/mol
LogP1.99
Rot. Bonds3

About (3S)-3-(2-chloro-6-fluorophenyl)-3-hydroxypropanoic acid

(3S)-3-(2-chloro-6-fluorophenyl)-3-hydroxypropanoic acid (PubChem CID 94425333) has the molecular formula C9H8ClFO3 and a molecular weight of 218.61 g/mol. Its IUPAC name is (3S)-3-(2-chloro-6-fluorophenyl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-chloro-6-fluorophenyl)-3-hydroxypropanoic acid
PubChem CID94425333
Molecular FormulaC9H8ClFO3
Molecular Weight218.61 g/mol
Exact Mass218.01
IUPAC Name(3S)-3-(2-chloro-6-fluorophenyl)-3-hydroxypropanoic acid
SMILESO=C(O)C[C@H](O)c1c(F)cccc1Cl
InChIInChI=1S/C9H8ClFO3/c10-5-2-1-3-6(11)9(5)7(12)4-8(13)14/h1-3,7,12H,4H2,(H,13,14)/t7-/m0/s1
InChIKeyWCJJEFMZULWAJP-ZETCQYMHSA-N
XLogP1.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.61
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-chloro-6-fluorophenyl)pentanedioic acid
CID 82132940
3-(2-chloro-6-fluorophenyl)-2,3-dihydroxypropanoic acid
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3-(2-chloro-6-fluorophenyl)-3-cyclopropylpropanoic acid
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3-(2-chloro-6-fluorophenyl)-5,5-difluoropent-4-enoic acid
CID 56977935
1-(2-chloro-6-fluorophenyl)-2-(4-chlorophenyl)ethanol
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(3S)-3-(2-chlorophenyl)-3-hydroxypropanoic acid
CID 11975499
5-(2-chloro-6-fluorophenyl)-3-hydroxypentanoic acid
CID 82086344
1-(2-chloro-6-fluorophenyl)-4-methylsulfonylbutan-1-ol
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2,4-bis(2-chloro-6-fluorophenyl)pentan-3-one
CID 151106233
1-(2-chloro-6-fluorophenyl)-3-(2-methoxyethoxy)propan-1-ol
CID 114275160
1-chloro-3-fluoro-2-[1-hydroxy-3-(sulfamoylamino)propyl]benzene
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CID 114851983

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chloro-6-fluorophenyl)-3-hydroxypropanoic acid?
The IUPAC name of (3S)-3-(2-chloro-6-fluorophenyl)-3-hydroxypropanoic acid (CID 94425333) is (3S)-3-(2-chloro-6-fluorophenyl)-3-hydroxypropanoic acid.
What is the SMILES notation for (3S)-3-(2-chloro-6-fluorophenyl)-3-hydroxypropanoic acid?
The canonical SMILES for (3S)-3-(2-chloro-6-fluorophenyl)-3-hydroxypropanoic acid is O=C(O)C[C@H](O)c1c(F)cccc1Cl.
What is the InChIKey of (3S)-3-(2-chloro-6-fluorophenyl)-3-hydroxypropanoic acid?
The InChIKey is WCJJEFMZULWAJP-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H8ClFO3/c10-5-2-1-3-6(11)9(5)7(12)4-8(13)14/h1-3,7,12H,4H2,(H,13,14)/t7-/m0/s1.
What are the key properties of (3S)-3-(2-chloro-6-fluorophenyl)-3-hydroxypropanoic acid?
(3S)-3-(2-chloro-6-fluorophenyl)-3-hydroxypropanoic acid has a molecular weight of 218.61 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chloro-6-fluorophenyl)-3-hydroxypropanoic acid is sourced from PubChem (CID 94425333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).