3-bromo-4-(2-methoxyethoxy)benzenesulfonyl chloride

C9H10BrClO4S — CID 43154915

IUPAC3-bromo-4-(2-methoxyethoxy)benzenesulfonyl chloride
SMILESCOCCOc1ccc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C9H10BrClO4S/c1-14-4-5-15-9-3-2-7(6-8(9)10)16(11,12)13/h2-3,6H,4-5H2,1H3
InChIKeyJGNFIQCRKAISHH-UHFFFAOYSA-N
MW329.60 g/mol
LogP2.40
Rot. Bonds5

About 3-bromo-4-(2-methoxyethoxy)benzenesulfonyl chloride

3-bromo-4-(2-methoxyethoxy)benzenesulfonyl chloride (PubChem CID 43154915) has the molecular formula C9H10BrClO4S and a molecular weight of 329.60 g/mol. Its IUPAC name is 3-bromo-4-(2-methoxyethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-4-(2-methoxyethoxy)benzenesulfonyl chloride
PubChem CID43154915
Molecular FormulaC9H10BrClO4S
Molecular Weight329.60 g/mol
Exact Mass327.92
IUPAC Name3-bromo-4-(2-methoxyethoxy)benzenesulfonyl chloride
SMILESCOCCOc1ccc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C9H10BrClO4S/c1-14-4-5-15-9-3-2-7(6-8(9)10)16(11,12)13/h2-3,6H,4-5H2,1H3
InChIKeyJGNFIQCRKAISHH-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.60
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-methoxyethoxy)benzenesulfonyl chloride?
The IUPAC name of 3-bromo-4-(2-methoxyethoxy)benzenesulfonyl chloride (CID 43154915) is 3-bromo-4-(2-methoxyethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-4-(2-methoxyethoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-bromo-4-(2-methoxyethoxy)benzenesulfonyl chloride is COCCOc1ccc(S(=O)(=O)Cl)cc1Br.
What is the InChIKey of 3-bromo-4-(2-methoxyethoxy)benzenesulfonyl chloride?
The InChIKey is JGNFIQCRKAISHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClO4S/c1-14-4-5-15-9-3-2-7(6-8(9)10)16(11,12)13/h2-3,6H,4-5H2,1H3.
What are the key properties of 3-bromo-4-(2-methoxyethoxy)benzenesulfonyl chloride?
3-bromo-4-(2-methoxyethoxy)benzenesulfonyl chloride has a molecular weight of 329.60 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-methoxyethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 43154915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).