3-bromo-4-methoxybenzenesulfonyl chloride

C7H6BrClO3S — CID 3863747

IUPAC3-bromo-4-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C7H6BrClO3S/c1-12-7-3-2-5(4-6(7)8)13(9,10)11/h2-4H,1H3
InChIKeyLTVLATJRJIBHDR-UHFFFAOYSA-N
MW285.55 g/mol
LogP2.39
Rot. Bonds2

About 3-bromo-4-methoxybenzenesulfonyl chloride

3-bromo-4-methoxybenzenesulfonyl chloride (PubChem CID 3863747) has the molecular formula C7H6BrClO3S and a molecular weight of 285.55 g/mol. Its IUPAC name is 3-bromo-4-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-4-methoxybenzenesulfonyl chloride
PubChem CID3863747
Molecular FormulaC7H6BrClO3S
Molecular Weight285.55 g/mol
Exact Mass283.89
IUPAC Name3-bromo-4-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C7H6BrClO3S/c1-12-7-3-2-5(4-6(7)8)13(9,10)11/h2-4H,1H3
InChIKeyLTVLATJRJIBHDR-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.55
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxybenzenesulfonyl chloride?
The IUPAC name of 3-bromo-4-methoxybenzenesulfonyl chloride (CID 3863747) is 3-bromo-4-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-4-methoxybenzenesulfonyl chloride?
The canonical SMILES for 3-bromo-4-methoxybenzenesulfonyl chloride is COc1ccc(S(=O)(=O)Cl)cc1Br.
What is the InChIKey of 3-bromo-4-methoxybenzenesulfonyl chloride?
The InChIKey is LTVLATJRJIBHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClO3S/c1-12-7-3-2-5(4-6(7)8)13(9,10)11/h2-4H,1H3.
What are the key properties of 3-bromo-4-methoxybenzenesulfonyl chloride?
3-bromo-4-methoxybenzenesulfonyl chloride has a molecular weight of 285.55 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 3863747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).