4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride

C11H14ClNO6S — CID 43457147

IUPAC4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
SMILESCCOCCOc1cc(C)c(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClNO6S/c1-3-18-4-5-19-10-6-8(2)11(20(12,16)17)7-9(10)13(14)15/h6-7H,3-5H2,1-2H3
InChIKeyBFYRPGBRNOUFHC-UHFFFAOYSA-N
MW323.75 g/mol
LogP2.25
Rot. Bonds7

About 4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride

4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride (PubChem CID 43457147) has the molecular formula C11H14ClNO6S and a molecular weight of 323.75 g/mol. Its IUPAC name is 4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
PubChem CID43457147
Molecular FormulaC11H14ClNO6S
Molecular Weight323.75 g/mol
Exact Mass323.02
IUPAC Name4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
SMILESCCOCCOc1cc(C)c(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClNO6S/c1-3-18-4-5-19-10-6-8(2)11(20(12,16)17)7-9(10)13(14)15/h6-7H,3-5H2,1-2H3
InChIKeyBFYRPGBRNOUFHC-UHFFFAOYSA-N
XLogP2.25
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-ethoxyethoxy)-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457148
4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 60925968
4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 81106790
4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910786
4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride
CID 172969628
4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82912550
4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910295
4-but-3-en-2-yloxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910542
2,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonyl chloride
CID 106451024
4-iodo-2-methyl-5-nitrobenzenesulfonyl chloride
CID 172969697
2,5-dimethyl-4-propoxybenzenesulfonyl chloride
CID 43134395
2-(2-ethoxyethoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457157

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride (CID 43457147) is 4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride is CCOCCOc1cc(C)c(S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride?
The InChIKey is BFYRPGBRNOUFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO6S/c1-3-18-4-5-19-10-6-8(2)11(20(12,16)17)7-9(10)13(14)15/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride?
4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride has a molecular weight of 323.75 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 43457147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).