(2S)-2-hydroxy-2-phenylacetic acid;hydrate

C8H10O4 — CID 139987845

IUPAC(2S)-2-hydroxy-2-phenylacetic acid;hydrate
SMILESO.O=C(O)[C@@H](O)c1ccccc1
InChIInChI=1S/C8H8O3.H2O/c9-7(8(10)11)6-4-2-1-3-5-6;/h1-5,7,9H,(H,10,11);1H2/t7-;/m0./s1
InChIKeyCNDXWMWBOHJYJJ-FJXQXJEOSA-N
MW170.16 g/mol
LogP-0.02
Rot. Bonds2

About (2S)-2-hydroxy-2-phenylacetic acid;hydrate

(2S)-2-hydroxy-2-phenylacetic acid;hydrate (PubChem CID 139987845) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-phenylacetic acid;hydrate.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-phenylacetic acid;hydrate
PubChem CID139987845
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(2S)-2-hydroxy-2-phenylacetic acid;hydrate
SMILESO.O=C(O)[C@@H](O)c1ccccc1
InChIInChI=1S/C8H8O3.H2O/c9-7(8(10)11)6-4-2-1-3-5-6;/h1-5,7,9H,(H,10,11);1H2/t7-;/m0./s1
InChIKeyCNDXWMWBOHJYJJ-FJXQXJEOSA-N
XLogP-0.02
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-hydroxy-2-phenylacetic acid;hydrate
CID 69001631
azane;(2R)-2-hydroxy-2-phenylacetic acid;hydrate
CID 70117102
(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
CID 11019130
(2R)-2-hydroxy-2-phenylacetic acid;rhodium
CID 174857137
azane;2-hydroxy-2-phenylacetic acid
CID 23617102
(2S)-2-hydroxy-2-phenylacetic acid;hydrochloride
CID 141322731
(2R)-2-hydroxy-2-phenylacetic acid;zinc
CID 57473641
barium(2+);hydride;2-hydroxy-2-phenylacetic acid
CID 172999796
magnesium;hydride;2-hydroxy-2-phenylacetic acid
CID 173047691
acetic acid;2-hydroxy-2-phenylacetic acid
CID 67499056
calcium;magnesium;hydride;(2R)-2-hydroxy-2-phenylacetic acid
CID 174709694

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-phenylacetic acid;hydrate?
The IUPAC name of (2S)-2-hydroxy-2-phenylacetic acid;hydrate (CID 139987845) is (2S)-2-hydroxy-2-phenylacetic acid;hydrate.
What is the SMILES notation for (2S)-2-hydroxy-2-phenylacetic acid;hydrate?
The canonical SMILES for (2S)-2-hydroxy-2-phenylacetic acid;hydrate is O.O=C(O)[C@@H](O)c1ccccc1.
What is the InChIKey of (2S)-2-hydroxy-2-phenylacetic acid;hydrate?
The InChIKey is CNDXWMWBOHJYJJ-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H8O3.H2O/c9-7(8(10)11)6-4-2-1-3-5-6;/h1-5,7,9H,(H,10,11);1H2/t7-;/m0./s1.
What are the key properties of (2S)-2-hydroxy-2-phenylacetic acid;hydrate?
(2S)-2-hydroxy-2-phenylacetic acid;hydrate has a molecular weight of 170.16 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-phenylacetic acid;hydrate is sourced from PubChem (CID 139987845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).