(2S)-2-(2-chloro-3,6-difluorophenyl)-2-hydroxyacetic acid

C8H5ClF2O3 — CID 131460711

IUPAC(2S)-2-(2-chloro-3,6-difluorophenyl)-2-hydroxyacetic acid
SMILESO=C(O)[C@@H](O)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C8H5ClF2O3/c9-6-4(11)2-1-3(10)5(6)7(12)8(13)14/h1-2,7,12H,(H,13,14)/t7-/m0/s1
InChIKeyAHLRROCJCNPAQZ-ZETCQYMHSA-N
MW222.57 g/mol
LogP1.74
Rot. Bonds2

About (2S)-2-(2-chloro-3,6-difluorophenyl)-2-hydroxyacetic acid

(2S)-2-(2-chloro-3,6-difluorophenyl)-2-hydroxyacetic acid (PubChem CID 131460711) has the molecular formula C8H5ClF2O3 and a molecular weight of 222.57 g/mol. Its IUPAC name is (2S)-2-(2-chloro-3,6-difluorophenyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2S)-2-(2-chloro-3,6-difluorophenyl)-2-hydroxyacetic acid
PubChem CID131460711
Molecular FormulaC8H5ClF2O3
Molecular Weight222.57 g/mol
Exact Mass221.99
IUPAC Name(2S)-2-(2-chloro-3,6-difluorophenyl)-2-hydroxyacetic acid
SMILESO=C(O)[C@@H](O)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C8H5ClF2O3/c9-6-4(11)2-1-3(10)5(6)7(12)8(13)14/h1-2,7,12H,(H,13,14)/t7-/m0/s1
InChIKeyAHLRROCJCNPAQZ-ZETCQYMHSA-N
XLogP1.74
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.57
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dichloro-4-fluorophenyl)-2-hydroxyacetic acid
CID 119001488
2-(6-chloro-3-fluoro-2-hydroxyphenyl)-2-hydroxyacetic acid
CID 117314963
2-(2-bromo-3-chloro-4-fluorophenyl)-2-hydroxyacetic acid
CID 171000572
(2R)-2-(2,4-dichloro-6-fluorophenyl)-2-hydroxyacetic acid
CID 125129364
2-[2-(3,5-dichlorophenyl)-6-fluorophenyl]-2-hydroxyacetic acid
CID 134633829
2-[3-(difluoromethyl)-2,6-difluorophenyl]-2-hydroxyacetic acid
CID 119013695
2-(3-chloro-4-fluoro-2-methoxyphenyl)-2-hydroxyacetic acid
CID 117341279
bis((2R)-2-(4-chloro-2-fluorophenyl)-2-hydroxyacetic acid);bis((2S)-2-(4-chloro-2-fluorophenyl)-2-hydroxyacetic acid)
CID 139124387
(2S)-2-(4-chlorophenyl)-2-hydroxyacetic acid
CID 785083
2-(2,3-difluoro-6-methylphenyl)-2-hydroxyacetic acid
CID 119000982
(2R)-2-hydroxy-2-(2,4,6-trifluorophenyl)acetic acid
CID 131599088
(2R)-2-[2,6-dichloro-3-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 125129424

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-3,6-difluorophenyl)-2-hydroxyacetic acid?
The IUPAC name of (2S)-2-(2-chloro-3,6-difluorophenyl)-2-hydroxyacetic acid (CID 131460711) is (2S)-2-(2-chloro-3,6-difluorophenyl)-2-hydroxyacetic acid.
What is the SMILES notation for (2S)-2-(2-chloro-3,6-difluorophenyl)-2-hydroxyacetic acid?
The canonical SMILES for (2S)-2-(2-chloro-3,6-difluorophenyl)-2-hydroxyacetic acid is O=C(O)[C@@H](O)c1c(F)ccc(F)c1Cl.
What is the InChIKey of (2S)-2-(2-chloro-3,6-difluorophenyl)-2-hydroxyacetic acid?
The InChIKey is AHLRROCJCNPAQZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H5ClF2O3/c9-6-4(11)2-1-3(10)5(6)7(12)8(13)14/h1-2,7,12H,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-(2-chloro-3,6-difluorophenyl)-2-hydroxyacetic acid?
(2S)-2-(2-chloro-3,6-difluorophenyl)-2-hydroxyacetic acid has a molecular weight of 222.57 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-3,6-difluorophenyl)-2-hydroxyacetic acid is sourced from PubChem (CID 131460711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).