4-(bromomethyl)-3-phenylmethoxybenzenesulfonic acid

C14H13BrO4S — CID 19956572

IUPAC4-(bromomethyl)-3-phenylmethoxybenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CBr)c(OCc2ccccc2)c1
InChIInChI=1S/C14H13BrO4S/c15-9-12-6-7-13(20(16,17)18)8-14(12)19-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,16,17,18)
InChIKeyAVUJLBNPQSZDIO-UHFFFAOYSA-N
MW357.23 g/mol
LogP3.41
Rot. Bonds5

About 4-(bromomethyl)-3-phenylmethoxybenzenesulfonic acid

4-(bromomethyl)-3-phenylmethoxybenzenesulfonic acid (PubChem CID 19956572) has the molecular formula C14H13BrO4S and a molecular weight of 357.23 g/mol. Its IUPAC name is 4-(bromomethyl)-3-phenylmethoxybenzenesulfonic acid.

Molecular Properties

Compound Name4-(bromomethyl)-3-phenylmethoxybenzenesulfonic acid
PubChem CID19956572
Molecular FormulaC14H13BrO4S
Molecular Weight357.23 g/mol
Exact Mass355.97
IUPAC Name4-(bromomethyl)-3-phenylmethoxybenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CBr)c(OCc2ccccc2)c1
InChIInChI=1S/C14H13BrO4S/c15-9-12-6-7-13(20(16,17)18)8-14(12)19-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,16,17,18)
InChIKeyAVUJLBNPQSZDIO-UHFFFAOYSA-N
XLogP3.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-(bromomethyl)-3-phenylmethoxybenzenesulfonic 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

4-phenylmethoxybenzenesulfonic acid;hydrochloride
CID 174829629
4-[[3-[[3-[[4-[2-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-3-methylphenyl]propan-2-yl]-2-methylphenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid
CID 58480898
2-(bromomethyl)-4-methyl-1-phenylmethoxybenzene
CID 14885530
2-(bromomethyl)-4-fluoro-1-phenylmethoxybenzene
CID 90051014
2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane
CID 143249325
[2,4-bis(phenylmethoxy)phenyl]methanesulfonamide
CID 22087416
phenoxymethylbenzene;sulfuric acid
CID 68982967
4-[(2-oxopyrrolidin-1-yl)methyl]-3-phenylmethoxybenzoic acid
CID 118454086
4-phenylmethoxy-3-propan-2-ylbenzenesulfonyl chloride
CID 43247067
2-hydroxy-4-phenylmethoxy-5-sulfooxybenzoic acid
CID 169434263
4-[[3-[[3-[[3-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-4-[4-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]benzoyl]-2-[[3,5-bis[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenoxy]methyl]-5-[[3,5-bis[(4-sulfophenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-sulfophenyl)methoxy]phenoxy]methyl]benzenesulfonic acid
CID 58480886
5-bromo-3-phenylmethoxybenzene-1,2-diol
CID 86049780

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-3-phenylmethoxybenzenesulfonic acid?
The IUPAC name of 4-(bromomethyl)-3-phenylmethoxybenzenesulfonic acid (CID 19956572) is 4-(bromomethyl)-3-phenylmethoxybenzenesulfonic acid.
What is the SMILES notation for 4-(bromomethyl)-3-phenylmethoxybenzenesulfonic acid?
The canonical SMILES for 4-(bromomethyl)-3-phenylmethoxybenzenesulfonic acid is O=S(=O)(O)c1ccc(CBr)c(OCc2ccccc2)c1.
What is the InChIKey of 4-(bromomethyl)-3-phenylmethoxybenzenesulfonic acid?
The InChIKey is AVUJLBNPQSZDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO4S/c15-9-12-6-7-13(20(16,17)18)8-14(12)19-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,16,17,18).
What are the key properties of 4-(bromomethyl)-3-phenylmethoxybenzenesulfonic acid?
4-(bromomethyl)-3-phenylmethoxybenzenesulfonic acid has a molecular weight of 357.23 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-3-phenylmethoxybenzenesulfonic acid is sourced from PubChem (CID 19956572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).