benzoic acid;2-(chloromethyl)benzenesulfonic acid

C14H13ClO5S — CID 88766672

IUPACbenzoic acid;2-(chloromethyl)benzenesulfonic acid
SMILESO=C(O)c1ccccc1.O=S(=O)(O)c1ccccc1CCl
InChIInChI=1S/C7H7ClO3S.C7H6O2/c8-5-6-3-1-2-4-7(6)12(9,10)11;8-7(9)6-4-2-1-3-5-6/h1-4H,5H2,(H,9,10,11);1-5H,(H,8,9)
InChIKeyZEGNMFZDJVFTKA-UHFFFAOYSA-N
MW328.77 g/mol
LogP3.06
Rot. Bonds3

About benzoic acid;2-(chloromethyl)benzenesulfonic acid

benzoic acid;2-(chloromethyl)benzenesulfonic acid (PubChem CID 88766672) has the molecular formula C14H13ClO5S and a molecular weight of 328.77 g/mol. Its IUPAC name is benzoic acid;2-(chloromethyl)benzenesulfonic acid.

Molecular Properties

Compound Namebenzoic acid;2-(chloromethyl)benzenesulfonic acid
PubChem CID88766672
Molecular FormulaC14H13ClO5S
Molecular Weight328.77 g/mol
Exact Mass328.02
IUPAC Namebenzoic acid;2-(chloromethyl)benzenesulfonic acid
SMILESO=C(O)c1ccccc1.O=S(=O)(O)c1ccccc1CCl
InChIInChI=1S/C7H7ClO3S.C7H6O2/c8-5-6-3-1-2-4-7(6)12(9,10)11;8-7(9)6-4-2-1-3-5-6/h1-4H,5H2,(H,9,10,11);1-5H,(H,8,9)
InChIKeyZEGNMFZDJVFTKA-UHFFFAOYSA-N
XLogP3.06
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 53.06
H-Bond Donors ≤ 52
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 benzoic acid;2-(chloromethyl)benzenesulfonic 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

benzoic acid;2-sulfobenzoic acid
CID 88764691
benzenesulfonic acid;benzoic acid;ethane-1,2-diol
CID 90415206
strontium;benzoic acid;hydride
CID 173012916
disodium bis(2-(2-sulfophenyl)acetate)
CID 141231735
benzoic acid;2-chloroethanol
CID 86108582
2-(fluoromethyl)benzenesulfonic acid;hydrochloride
CID 174958373
benzoic acid;sulfuryl difluoride
CID 22153377
2-[[amino(carboxy)amino]methyl]benzenesulfonic acid
CID 155320121
benzoic acid;sulfo hydrogen sulfate
CID 174783789
benzoic acid;methane;naphthalene;sulfuric acid
CID 70453655
CID 87090637
CID 87090637
CID 87293530
CID 87293530

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-(chloromethyl)benzenesulfonic acid?
The IUPAC name of benzoic acid;2-(chloromethyl)benzenesulfonic acid (CID 88766672) is benzoic acid;2-(chloromethyl)benzenesulfonic acid.
What is the SMILES notation for benzoic acid;2-(chloromethyl)benzenesulfonic acid?
The canonical SMILES for benzoic acid;2-(chloromethyl)benzenesulfonic acid is O=C(O)c1ccccc1.O=S(=O)(O)c1ccccc1CCl.
What is the InChIKey of benzoic acid;2-(chloromethyl)benzenesulfonic acid?
The InChIKey is ZEGNMFZDJVFTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO3S.C7H6O2/c8-5-6-3-1-2-4-7(6)12(9,10)11;8-7(9)6-4-2-1-3-5-6/h1-4H,5H2,(H,9,10,11);1-5H,(H,8,9).
What are the key properties of benzoic acid;2-(chloromethyl)benzenesulfonic acid?
benzoic acid;2-(chloromethyl)benzenesulfonic acid has a molecular weight of 328.77 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-(chloromethyl)benzenesulfonic acid is sourced from PubChem (CID 88766672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).