3-iodo-4-methoxybenzenesulfonyl chloride

C7H6ClIO3S — CID 4961876

IUPAC3-iodo-4-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)cc1I
InChIInChI=1S/C7H6ClIO3S/c1-12-7-3-2-5(4-6(7)9)13(8,10)11/h2-4H,1H3
InChIKeyGHKCKMRDEORGHM-UHFFFAOYSA-N
MW332.55 g/mol
LogP2.23
Rot. Bonds2

About 3-iodo-4-methoxybenzenesulfonyl chloride

3-iodo-4-methoxybenzenesulfonyl chloride (PubChem CID 4961876) has the molecular formula C7H6ClIO3S and a molecular weight of 332.55 g/mol. Its IUPAC name is 3-iodo-4-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-iodo-4-methoxybenzenesulfonyl chloride
PubChem CID4961876
Molecular FormulaC7H6ClIO3S
Molecular Weight332.55 g/mol
Exact Mass331.88
IUPAC Name3-iodo-4-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(S(=O)(=O)Cl)cc1I
InChIInChI=1S/C7H6ClIO3S/c1-12-7-3-2-5(4-6(7)9)13(8,10)11/h2-4H,1H3
InChIKeyGHKCKMRDEORGHM-UHFFFAOYSA-N
XLogP2.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.55
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxynaphthalene-2-sulfonyl chloride
CID 14457754
3-acetyl-4-methoxybenzenesulfonyl chloride
CID 15579448
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-iodo-4-methoxybenzenesulfonamide
CID 4647727
methyl 5-chlorosulfonyl-2-methoxybenzoate
CID 43436733
3-iodo-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide
CID 1289218
1-(3-iodo-4-methoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
CID 7366109
3-butan-2-yl-4-methoxybenzenesulfonyl chloride
CID 43134452
3-methoxy-4-phenylbenzenesulfonyl chloride
CID 115059705
2-iodo-4-(3-iodo-4-methoxyphenyl)-1-methoxybenzene
CID 14778921
3-iodo-4-methoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 1294098
3-benzamido-4-methoxybenzenesulfonyl chloride
CID 43140030
3,4,5-trimethoxybenzenesulfonyl chloride
CID 15196158

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methoxybenzenesulfonyl chloride?
The IUPAC name of 3-iodo-4-methoxybenzenesulfonyl chloride (CID 4961876) is 3-iodo-4-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 3-iodo-4-methoxybenzenesulfonyl chloride?
The canonical SMILES for 3-iodo-4-methoxybenzenesulfonyl chloride is COc1ccc(S(=O)(=O)Cl)cc1I.
What is the InChIKey of 3-iodo-4-methoxybenzenesulfonyl chloride?
The InChIKey is GHKCKMRDEORGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClIO3S/c1-12-7-3-2-5(4-6(7)9)13(8,10)11/h2-4H,1H3.
What are the key properties of 3-iodo-4-methoxybenzenesulfonyl chloride?
3-iodo-4-methoxybenzenesulfonyl chloride has a molecular weight of 332.55 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 4961876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).