2-fluoro-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonyl chloride

C11H11ClFNO5S — CID 82910135

IUPAC2-fluoro-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonyl chloride
SMILESCC(C)=CCOc1cc(F)c(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClFNO5S/c1-7(2)3-4-19-10-5-8(13)11(20(12,17)18)6-9(10)14(15)16/h3,5-6H,4H2,1-2H3
InChIKeyHQHAQKZHPIDHMF-UHFFFAOYSA-N
MW323.73 g/mol
LogP3.01
Rot. Bonds5

About 2-fluoro-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonyl chloride

2-fluoro-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonyl chloride (PubChem CID 82910135) has the molecular formula C11H11ClFNO5S and a molecular weight of 323.73 g/mol. Its IUPAC name is 2-fluoro-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-fluoro-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonyl chloride
PubChem CID82910135
Molecular FormulaC11H11ClFNO5S
Molecular Weight323.73 g/mol
Exact Mass323.00
IUPAC Name2-fluoro-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonyl chloride
SMILESCC(C)=CCOc1cc(F)c(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClFNO5S/c1-7(2)3-4-19-10-5-8(13)11(20(12,17)18)6-9(10)14(15)16/h3,5-6H,4H2,1-2H3
InChIKeyHQHAQKZHPIDHMF-UHFFFAOYSA-N
XLogP3.01
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.73
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride
CID 82909970
4-(2-ethoxyethoxy)-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 43457148
4-but-2-ynoxy-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 82910709
2-methyl-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide
CID 82921350
4-(4-chlorosulfonyl-5-fluoro-2-nitrophenoxy)butanoic acid
CID 43247005
3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid
CID 113219180
2-(5-fluoro-2-nitro-4-sulfamoylphenoxy)-N-methylacetamide
CID 82913819
4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 118845762
4-ethoxy-2-formyl-5-nitrobenzenesulfonyl chloride
CID 172969628
3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
CID 82921324
4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 81106790
2-methyl-N-[[3-(3-methylbut-2-enoxy)-4-nitrophenyl]methyl]propan-2-amine
CID 62116755

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-fluoro-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonyl chloride (CID 82910135) is 2-fluoro-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-fluoro-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-fluoro-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonyl chloride is CC(C)=CCOc1cc(F)c(S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonyl chloride?
The InChIKey is HQHAQKZHPIDHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO5S/c1-7(2)3-4-19-10-5-8(13)11(20(12,17)18)6-9(10)14(15)16/h3,5-6H,4H2,1-2H3.
What are the key properties of 2-fluoro-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonyl chloride?
2-fluoro-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonyl chloride has a molecular weight of 323.73 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 82910135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).