3,5-dichloro-4-(2-methoxyethoxy)benzenesulfonyl chloride

C9H9Cl3O4S — CID 60800203

IUPAC3,5-dichloro-4-(2-methoxyethoxy)benzenesulfonyl chloride
SMILESCOCCOc1c(Cl)cc(S(=O)(=O)Cl)cc1Cl
InChIInChI=1S/C9H9Cl3O4S/c1-15-2-3-16-9-7(10)4-6(5-8(9)11)17(12,13)14/h4-5H,2-3H2,1H3
InChIKeyUULQBLQKMWWWQO-UHFFFAOYSA-N
MW319.59 g/mol
LogP2.95
Rot. Bonds5

About 3,5-dichloro-4-(2-methoxyethoxy)benzenesulfonyl chloride

3,5-dichloro-4-(2-methoxyethoxy)benzenesulfonyl chloride (PubChem CID 60800203) has the molecular formula C9H9Cl3O4S and a molecular weight of 319.59 g/mol. Its IUPAC name is 3,5-dichloro-4-(2-methoxyethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3,5-dichloro-4-(2-methoxyethoxy)benzenesulfonyl chloride
PubChem CID60800203
Molecular FormulaC9H9Cl3O4S
Molecular Weight319.59 g/mol
Exact Mass317.93
IUPAC Name3,5-dichloro-4-(2-methoxyethoxy)benzenesulfonyl chloride
SMILESCOCCOc1c(Cl)cc(S(=O)(=O)Cl)cc1Cl
InChIInChI=1S/C9H9Cl3O4S/c1-15-2-3-16-9-7(10)4-6(5-8(9)11)17(12,13)14/h4-5H,2-3H2,1H3
InChIKeyUULQBLQKMWWWQO-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.59
LogP ≤ 52.95
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 3,5-dichloro-4-(2-methoxyethoxy)benzenesulfonyl chloride?
The IUPAC name of 3,5-dichloro-4-(2-methoxyethoxy)benzenesulfonyl chloride (CID 60800203) is 3,5-dichloro-4-(2-methoxyethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3,5-dichloro-4-(2-methoxyethoxy)benzenesulfonyl chloride?
The canonical SMILES for 3,5-dichloro-4-(2-methoxyethoxy)benzenesulfonyl chloride is COCCOc1c(Cl)cc(S(=O)(=O)Cl)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-(2-methoxyethoxy)benzenesulfonyl chloride?
The InChIKey is UULQBLQKMWWWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3O4S/c1-15-2-3-16-9-7(10)4-6(5-8(9)11)17(12,13)14/h4-5H,2-3H2,1H3.
What are the key properties of 3,5-dichloro-4-(2-methoxyethoxy)benzenesulfonyl chloride?
3,5-dichloro-4-(2-methoxyethoxy)benzenesulfonyl chloride has a molecular weight of 319.59 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(2-methoxyethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 60800203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).