4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride

C11H12ClNO5S — CID 82910786

IUPAC4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride
SMILESC=CCCOc1cc(C)c(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO5S/c1-3-4-5-18-10-6-8(2)11(19(12,16)17)7-9(10)13(14)15/h3,6-7H,1,4-5H2,2H3
InChIKeyKFJSXULZPYBHPL-UHFFFAOYSA-N
MW305.74 g/mol
LogP2.79
Rot. Bonds6

About 4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride

4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride (PubChem CID 82910786) has the molecular formula C11H12ClNO5S and a molecular weight of 305.74 g/mol. Its IUPAC name is 4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride
PubChem CID82910786
Molecular FormulaC11H12ClNO5S
Molecular Weight305.74 g/mol
Exact Mass305.01
IUPAC Name4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride
SMILESC=CCCOc1cc(C)c(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO5S/c1-3-4-5-18-10-6-8(2)11(19(12,16)17)7-9(10)13(14)15/h3,6-7H,1,4-5H2,2H3
InChIKeyKFJSXULZPYBHPL-UHFFFAOYSA-N
XLogP2.79
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 60925968
4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 81106790
4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 43457147
2,5-dimethyl-4-pent-4-enoxybenzenesulfonyl chloride
CID 82910218
4-but-3-en-2-yloxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910542
2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride
CID 82909970
4-bromo-1-but-3-enoxy-2-nitrobenzene
CID 61374931
4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910295
4-iodo-2-methyl-5-nitrobenzenesulfonyl chloride
CID 172969697
4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride
CID 172969628
4-(2-ethoxyethoxy)-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457148
4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82912550

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride (CID 82910786) is 4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride is C=CCCOc1cc(C)c(S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride?
The InChIKey is KFJSXULZPYBHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO5S/c1-3-4-5-18-10-6-8(2)11(19(12,16)17)7-9(10)13(14)15/h3,6-7H,1,4-5H2,2H3.
What are the key properties of 4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride?
4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride has a molecular weight of 305.74 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 82910786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).