2-[(S)-bromo(phenyl)methyl]benzoic acid

C14H11BrO2 — CID 99639138

IUPAC2-[(S)-bromo(phenyl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1[C@@H](Br)c1ccccc1
InChIInChI=1S/C14H11BrO2/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9,13H,(H,16,17)/t13-/m0/s1
InChIKeyNTFYUGCCXSSHDC-ZDUSSCGKSA-N
MW291.14 g/mol
LogP3.87
Rot. Bonds3

About 2-[(S)-bromo(phenyl)methyl]benzoic acid

2-[(S)-bromo(phenyl)methyl]benzoic acid (PubChem CID 99639138) has the molecular formula C14H11BrO2 and a molecular weight of 291.14 g/mol. Its IUPAC name is 2-[(S)-bromo(phenyl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(S)-bromo(phenyl)methyl]benzoic acid
PubChem CID99639138
Molecular FormulaC14H11BrO2
Molecular Weight291.14 g/mol
Exact Mass289.99
IUPAC Name2-[(S)-bromo(phenyl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1[C@@H](Br)c1ccccc1
InChIInChI=1S/C14H11BrO2/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9,13H,(H,16,17)/t13-/m0/s1
InChIKeyNTFYUGCCXSSHDC-ZDUSSCGKSA-N
XLogP3.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(S)-bromo(phenyl)methyl]benzoic 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

2-[bromo-(4-bromophenyl)methyl]benzoic acid
CID 11728364
2-[(R)-bromo-(4-bromophenyl)methyl]benzoic acid
CID 92983356
2-[bromo(phenyl)methyl]benzamide
CID 175221886
2-[iodo(phenyl)methyl]benzoic acid
CID 70463715
2-(2-carboxy-1-phenylethyl)benzoic acid
CID 67733190
phthalic acid;hydrobromide
CID 71236392
2-(1-phenylbutyl)benzoic acid
CID 118163861
2-(2-carboxyphenyl)butanedioic acid
CID 121217336
1-[bromo(phenyl)methyl]-2-methylbenzene
CID 12875470
3-benzhydryl-2-hydroxybenzoic acid;zinc
CID 70592549
2-(1-hydroxy-2-methylpropyl)benzoic acid
CID 83388039
hydron;phthalic acid
CID 67386665

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-bromo(phenyl)methyl]benzoic acid?
The IUPAC name of 2-[(S)-bromo(phenyl)methyl]benzoic acid (CID 99639138) is 2-[(S)-bromo(phenyl)methyl]benzoic acid.
What is the SMILES notation for 2-[(S)-bromo(phenyl)methyl]benzoic acid?
The canonical SMILES for 2-[(S)-bromo(phenyl)methyl]benzoic acid is O=C(O)c1ccccc1[C@@H](Br)c1ccccc1.
What is the InChIKey of 2-[(S)-bromo(phenyl)methyl]benzoic acid?
The InChIKey is NTFYUGCCXSSHDC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H11BrO2/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9,13H,(H,16,17)/t13-/m0/s1.
What are the key properties of 2-[(S)-bromo(phenyl)methyl]benzoic acid?
2-[(S)-bromo(phenyl)methyl]benzoic acid has a molecular weight of 291.14 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-bromo(phenyl)methyl]benzoic acid is sourced from PubChem (CID 99639138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).