4-(4-chlorosulfonyl-5-fluoro-2-nitrophenoxy)butanoic acid

C10H9ClFNO7S — CID 43247005

IUPAC4-(4-chlorosulfonyl-5-fluoro-2-nitrophenoxy)butanoic acid
SMILESO=C(O)CCCOc1cc(F)c(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClFNO7S/c11-21(18,19)9-5-7(13(16)17)8(4-6(9)12)20-3-1-2-10(14)15/h4-5H,1-3H2,(H,14,15)
InChIKeyLHVAQEXWSXQJPX-UHFFFAOYSA-N
MW341.70 g/mol
LogP1.90
Rot. Bonds7

About 4-(4-chlorosulfonyl-5-fluoro-2-nitrophenoxy)butanoic acid

4-(4-chlorosulfonyl-5-fluoro-2-nitrophenoxy)butanoic acid (PubChem CID 43247005) has the molecular formula C10H9ClFNO7S and a molecular weight of 341.70 g/mol. Its IUPAC name is 4-(4-chlorosulfonyl-5-fluoro-2-nitrophenoxy)butanoic acid.

Molecular Properties

Compound Name4-(4-chlorosulfonyl-5-fluoro-2-nitrophenoxy)butanoic acid
PubChem CID43247005
Molecular FormulaC10H9ClFNO7S
Molecular Weight341.70 g/mol
Exact Mass340.98
IUPAC Name4-(4-chlorosulfonyl-5-fluoro-2-nitrophenoxy)butanoic acid
SMILESO=C(O)CCCOc1cc(F)c(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClFNO7S/c11-21(18,19)9-5-7(13(16)17)8(4-6(9)12)20-3-1-2-10(14)15/h4-5H,1-3H2,(H,14,15)
InChIKeyLHVAQEXWSXQJPX-UHFFFAOYSA-N
XLogP1.90
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.70
LogP ≤ 51.90
H-Bond Donors ≤ 51
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
2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride
CID 82909970
2-fluoro-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonyl chloride
CID 82910135
4-but-2-ynoxy-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 82910709
2-fluoro-4-(2-fluoroethoxy)-5-nitrobenzenesulfonamide
CID 80695092
4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 81106790
4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 60925968
4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 118845762
4-(5-methoxy-2-nitrophenoxy)butanoic acid
CID 102702553
6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one
CID 106802191
4-(2,3-dichloro-4-chlorosulfonylphenoxy)butanoic acid
CID 43247032
2-(5-fluoro-2-nitro-4-sulfamoylphenoxy)-N-methylacetamide
CID 82913819

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorosulfonyl-5-fluoro-2-nitrophenoxy)butanoic acid?
The IUPAC name of 4-(4-chlorosulfonyl-5-fluoro-2-nitrophenoxy)butanoic acid (CID 43247005) is 4-(4-chlorosulfonyl-5-fluoro-2-nitrophenoxy)butanoic acid.
What is the SMILES notation for 4-(4-chlorosulfonyl-5-fluoro-2-nitrophenoxy)butanoic acid?
The canonical SMILES for 4-(4-chlorosulfonyl-5-fluoro-2-nitrophenoxy)butanoic acid is O=C(O)CCCOc1cc(F)c(S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-chlorosulfonyl-5-fluoro-2-nitrophenoxy)butanoic acid?
The InChIKey is LHVAQEXWSXQJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO7S/c11-21(18,19)9-5-7(13(16)17)8(4-6(9)12)20-3-1-2-10(14)15/h4-5H,1-3H2,(H,14,15).
What are the key properties of 4-(4-chlorosulfonyl-5-fluoro-2-nitrophenoxy)butanoic acid?
4-(4-chlorosulfonyl-5-fluoro-2-nitrophenoxy)butanoic acid has a molecular weight of 341.70 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorosulfonyl-5-fluoro-2-nitrophenoxy)butanoic acid is sourced from PubChem (CID 43247005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).