4-(chloromethylsulfonyl)phenol

C7H7ClO3S — CID 12707629

IUPAC4-(chloromethylsulfonyl)phenol
SMILESO=S(=O)(CCl)c1ccc(O)cc1
InChIInChI=1S/C7H7ClO3S/c8-5-12(10,11)7-3-1-6(9)2-4-7/h1-4,9H,5H2
InChIKeyVAWDBQGXASBCNW-UHFFFAOYSA-N
MW206.65 g/mol
LogP1.36
Rot. Bonds2

About 4-(chloromethylsulfonyl)phenol

4-(chloromethylsulfonyl)phenol (PubChem CID 12707629) has the molecular formula C7H7ClO3S and a molecular weight of 206.65 g/mol. Its IUPAC name is 4-(chloromethylsulfonyl)phenol.

Molecular Properties

Compound Name4-(chloromethylsulfonyl)phenol
PubChem CID12707629
Molecular FormulaC7H7ClO3S
Molecular Weight206.65 g/mol
Exact Mass205.98
IUPAC Name4-(chloromethylsulfonyl)phenol
SMILESO=S(=O)(CCl)c1ccc(O)cc1
InChIInChI=1S/C7H7ClO3S/c8-5-12(10,11)7-3-1-6(9)2-4-7/h1-4,9H,5H2
InChIKeyVAWDBQGXASBCNW-UHFFFAOYSA-N
XLogP1.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.65
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethylsulfonyl)phenol?
The IUPAC name of 4-(chloromethylsulfonyl)phenol (CID 12707629) is 4-(chloromethylsulfonyl)phenol.
What is the SMILES notation for 4-(chloromethylsulfonyl)phenol?
The canonical SMILES for 4-(chloromethylsulfonyl)phenol is O=S(=O)(CCl)c1ccc(O)cc1.
What is the InChIKey of 4-(chloromethylsulfonyl)phenol?
The InChIKey is VAWDBQGXASBCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO3S/c8-5-12(10,11)7-3-1-6(9)2-4-7/h1-4,9H,5H2.
What are the key properties of 4-(chloromethylsulfonyl)phenol?
4-(chloromethylsulfonyl)phenol has a molecular weight of 206.65 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethylsulfonyl)phenol is sourced from PubChem (CID 12707629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).