(2S)-2-[4-(benzenesulfonyloxy)phenyl]propanoic acid

C15H14O5S — CID 10286360

IUPAC(2S)-2-[4-(benzenesulfonyloxy)phenyl]propanoic acid
SMILESC[C@H](C(=O)O)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H14O5S/c1-11(15(16)17)12-7-9-13(10-8-12)20-21(18,19)14-5-3-2-4-6-14/h2-11H,1H3,(H,16,17)/t11-/m0/s1
InChIKeyOLVVCFYXUGQSBF-NSHDSACASA-N
MW306.34 g/mol
LogP2.64
Rot. Bonds5

About (2S)-2-[4-(benzenesulfonyloxy)phenyl]propanoic acid

(2S)-2-[4-(benzenesulfonyloxy)phenyl]propanoic acid (PubChem CID 10286360) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is (2S)-2-[4-(benzenesulfonyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(benzenesulfonyloxy)phenyl]propanoic acid
PubChem CID10286360
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name(2S)-2-[4-(benzenesulfonyloxy)phenyl]propanoic acid
SMILESC[C@H](C(=O)O)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H14O5S/c1-11(15(16)17)12-7-9-13(10-8-12)20-21(18,19)14-5-3-2-4-6-14/h2-11H,1H3,(H,16,17)/t11-/m0/s1
InChIKeyOLVVCFYXUGQSBF-NSHDSACASA-N
XLogP2.64
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2S)-2-[4-(benzenesulfonyloxy)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 78805
CID 78805
CID 97949
CID 97949
CID 170289
CID 170289
CID 9117491
CID 9117491
CID 56950998
CID 56950998
CID 348592
CID 348592
CID 8901092
CID 8901092
CID 250595
CID 250595
CID 3373694
CID 3373694
CID 9966020
CID 9966020
CID 10286273
CID 10286273
CID 23034088
CID 23034088

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(benzenesulfonyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[4-(benzenesulfonyloxy)phenyl]propanoic acid (CID 10286360) is (2S)-2-[4-(benzenesulfonyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-(benzenesulfonyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[4-(benzenesulfonyloxy)phenyl]propanoic acid is C[C@H](C(=O)O)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[4-(benzenesulfonyloxy)phenyl]propanoic acid?
The InChIKey is OLVVCFYXUGQSBF-NSHDSACASA-N. The full InChI is InChI=1S/C15H14O5S/c1-11(15(16)17)12-7-9-13(10-8-12)20-21(18,19)14-5-3-2-4-6-14/h2-11H,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-[4-(benzenesulfonyloxy)phenyl]propanoic acid?
(2S)-2-[4-(benzenesulfonyloxy)phenyl]propanoic acid has a molecular weight of 306.34 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(benzenesulfonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 10286360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).