(2S)-2-phenoxybutanoic acid

C10H12O3 — CID 719305

IUPAC(2S)-2-phenoxybutanoic acid
SMILESCC[C@H](Oc1ccccc1)C(=O)O
InChIInChI=1S/C10H12O3/c1-2-9(10(11)12)13-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)/t9-/m0/s1
InChIKeyTVSPPYGAFOVROT-VIFPVBQESA-N
MW180.20 g/mol
LogP1.93
Rot. Bonds4

About (2S)-2-phenoxybutanoic acid

(2S)-2-phenoxybutanoic acid (PubChem CID 719305) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (2S)-2-phenoxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-phenoxybutanoic acid
PubChem CID719305
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(2S)-2-phenoxybutanoic acid
SMILESCC[C@H](Oc1ccccc1)C(=O)O
InChIInChI=1S/C10H12O3/c1-2-9(10(11)12)13-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)/t9-/m0/s1
InChIKeyTVSPPYGAFOVROT-VIFPVBQESA-N
XLogP1.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenoxybutanoic acid?
The IUPAC name of (2S)-2-phenoxybutanoic acid (CID 719305) is (2S)-2-phenoxybutanoic acid.
What is the SMILES notation for (2S)-2-phenoxybutanoic acid?
The canonical SMILES for (2S)-2-phenoxybutanoic acid is CC[C@H](Oc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-phenoxybutanoic acid?
The InChIKey is TVSPPYGAFOVROT-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12O3/c1-2-9(10(11)12)13-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)/t9-/m0/s1.
What are the key properties of (2S)-2-phenoxybutanoic acid?
(2S)-2-phenoxybutanoic acid has a molecular weight of 180.20 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenoxybutanoic acid is sourced from PubChem (CID 719305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).