3-iodo-4-methoxy-5-nitrobenzenesulfonyl chloride

C7H5ClINO5S — CID 172969413

IUPAC3-iodo-4-methoxy-5-nitrobenzenesulfonyl chloride
SMILESCOc1c(I)cc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5ClINO5S/c1-15-7-5(9)2-4(16(8,13)14)3-6(7)10(11)12/h2-3H,1H3
InChIKeyMGHCPQBVXUSTTK-UHFFFAOYSA-N
MW377.54 g/mol
LogP2.14
Rot. Bonds3

About 3-iodo-4-methoxy-5-nitrobenzenesulfonyl chloride

3-iodo-4-methoxy-5-nitrobenzenesulfonyl chloride (PubChem CID 172969413) has the molecular formula C7H5ClINO5S and a molecular weight of 377.54 g/mol. Its IUPAC name is 3-iodo-4-methoxy-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-iodo-4-methoxy-5-nitrobenzenesulfonyl chloride
PubChem CID172969413
Molecular FormulaC7H5ClINO5S
Molecular Weight377.54 g/mol
Exact Mass376.86
IUPAC Name3-iodo-4-methoxy-5-nitrobenzenesulfonyl chloride
SMILESCOc1c(I)cc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5ClINO5S/c1-15-7-5(9)2-4(16(8,13)14)3-6(7)10(11)12/h2-3H,1H3
InChIKeyMGHCPQBVXUSTTK-UHFFFAOYSA-N
XLogP2.14
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride
CID 172969659
4-(difluoromethyl)-3-iodo-5-nitrobenzenesulfonyl chloride
CID 172969530
3-iodo-4-methoxybenzenesulfonyl chloride
CID 4961876
2-iodo-5-methoxy-3-nitrobenzenesulfonyl chloride
CID 172969205
3,4-dibromo-5-nitrobenzenesulfonyl chloride
CID 172969305
3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969391
3,4,5-trimethoxybenzenesulfonyl chloride
CID 15196158
4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 172969609
4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-nitrobenzenesulfonyl chloride
CID 125453006
4-hydroxy-3-nitrobenzenesulfonyl chloride
CID 3670479
2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride
CID 171005589
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methoxy-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 3-iodo-4-methoxy-5-nitrobenzenesulfonyl chloride (CID 172969413) is 3-iodo-4-methoxy-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 3-iodo-4-methoxy-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 3-iodo-4-methoxy-5-nitrobenzenesulfonyl chloride is COc1c(I)cc(S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-iodo-4-methoxy-5-nitrobenzenesulfonyl chloride?
The InChIKey is MGHCPQBVXUSTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClINO5S/c1-15-7-5(9)2-4(16(8,13)14)3-6(7)10(11)12/h2-3H,1H3.
What are the key properties of 3-iodo-4-methoxy-5-nitrobenzenesulfonyl chloride?
3-iodo-4-methoxy-5-nitrobenzenesulfonyl chloride has a molecular weight of 377.54 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methoxy-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).