4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride

C9H8ClNO6S — CID 172969628

IUPAC4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride
SMILESCCOc1cc(C=O)c(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO6S/c1-2-17-8-3-6(5-12)9(18(10,15)16)4-7(8)11(13)14/h3-5H,2H2,1H3
InChIKeyVMWPVUOOVWVPDE-UHFFFAOYSA-N
MW293.68 g/mol
LogP1.73
Rot. Bonds5

About 4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride

4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride (PubChem CID 172969628) has the molecular formula C9H8ClNO6S and a molecular weight of 293.68 g/mol. Its IUPAC name is 4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride
PubChem CID172969628
Molecular FormulaC9H8ClNO6S
Molecular Weight293.68 g/mol
Exact Mass292.98
IUPAC Name4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride
SMILESCCOc1cc(C=O)c(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO6S/c1-2-17-8-3-6(5-12)9(18(10,15)16)4-7(8)11(13)14/h3-5H,2H2,1H3
InChIKeyVMWPVUOOVWVPDE-UHFFFAOYSA-N
XLogP1.73
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.68
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(difluoromethoxy)-2-ethoxy-5-nitrobenzenesulfonyl chloride
CID 172969490
4-(difluoromethyl)-2-formyl-5-nitrobenzenesulfonyl chloride
CID 172969519
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 43457147
4-(2-ethoxyethoxy)-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457148
4-ethoxy-2-nitrobenzenesulfonyl chloride
CID 12514471
5-bromo-4-ethoxy-2-nitrobenzaldehyde
CID 155438084
4-acetyl-5-ethoxy-2-nitrobenzaldehyde
CID 171016598
5-chloro-2-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172969753
2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride
CID 82909970
4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910786
5-ethoxy-2-iodo-3-nitrobenzenesulfonyl chloride
CID 172969768

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride (CID 172969628) is 4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride is CCOc1cc(C=O)c(S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride?
The InChIKey is VMWPVUOOVWVPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO6S/c1-2-17-8-3-6(5-12)9(18(10,15)16)4-7(8)11(13)14/h3-5H,2H2,1H3.
What are the key properties of 4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride?
4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride has a molecular weight of 293.68 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).