4-bromo-2-(methoxymethoxy)benzenesulfonyl chloride

C8H8BrClO4S — CID 131583774

IUPAC4-bromo-2-(methoxymethoxy)benzenesulfonyl chloride
SMILESCOCOc1cc(Br)ccc1S(=O)(=O)Cl
InChIInChI=1S/C8H8BrClO4S/c1-13-5-14-7-4-6(9)2-3-8(7)15(10,11)12/h2-4H,5H2,1H3
InChIKeySTAOGDKBQGXOBW-UHFFFAOYSA-N
MW315.57 g/mol
LogP2.36
Rot. Bonds4

About 4-bromo-2-(methoxymethoxy)benzenesulfonyl chloride

4-bromo-2-(methoxymethoxy)benzenesulfonyl chloride (PubChem CID 131583774) has the molecular formula C8H8BrClO4S and a molecular weight of 315.57 g/mol. Its IUPAC name is 4-bromo-2-(methoxymethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-bromo-2-(methoxymethoxy)benzenesulfonyl chloride
PubChem CID131583774
Molecular FormulaC8H8BrClO4S
Molecular Weight315.57 g/mol
Exact Mass313.90
IUPAC Name4-bromo-2-(methoxymethoxy)benzenesulfonyl chloride
SMILESCOCOc1cc(Br)ccc1S(=O)(=O)Cl
InChIInChI=1S/C8H8BrClO4S/c1-13-5-14-7-4-6(9)2-3-8(7)15(10,11)12/h2-4H,5H2,1H3
InChIKeySTAOGDKBQGXOBW-UHFFFAOYSA-N
XLogP2.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.57
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(methoxymethoxy)benzenesulfonyl chloride?
The IUPAC name of 4-bromo-2-(methoxymethoxy)benzenesulfonyl chloride (CID 131583774) is 4-bromo-2-(methoxymethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 4-bromo-2-(methoxymethoxy)benzenesulfonyl chloride?
The canonical SMILES for 4-bromo-2-(methoxymethoxy)benzenesulfonyl chloride is COCOc1cc(Br)ccc1S(=O)(=O)Cl.
What is the InChIKey of 4-bromo-2-(methoxymethoxy)benzenesulfonyl chloride?
The InChIKey is STAOGDKBQGXOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClO4S/c1-13-5-14-7-4-6(9)2-3-8(7)15(10,11)12/h2-4H,5H2,1H3.
What are the key properties of 4-bromo-2-(methoxymethoxy)benzenesulfonyl chloride?
4-bromo-2-(methoxymethoxy)benzenesulfonyl chloride has a molecular weight of 315.57 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(methoxymethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 131583774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).