cyclobutyl 3-chlorosulfonyl-2-fluoro-5-nitrobenzoate

C11H9ClFNO6S — CID 65373364

IUPACcyclobutyl 3-chlorosulfonyl-2-fluoro-5-nitrobenzoate
SMILESO=C(OC1CCC1)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C11H9ClFNO6S/c12-21(18,19)9-5-6(14(16)17)4-8(10(9)13)11(15)20-7-2-1-3-7/h4-5,7H,1-3H2
InChIKeyXRQIMCDLUZHGJY-UHFFFAOYSA-N
MW337.71 g/mol
LogP2.37
Rot. Bonds4

About cyclobutyl 3-chlorosulfonyl-2-fluoro-5-nitrobenzoate

cyclobutyl 3-chlorosulfonyl-2-fluoro-5-nitrobenzoate (PubChem CID 65373364) has the molecular formula C11H9ClFNO6S and a molecular weight of 337.71 g/mol. Its IUPAC name is cyclobutyl 3-chlorosulfonyl-2-fluoro-5-nitrobenzoate.

Molecular Properties

Compound Namecyclobutyl 3-chlorosulfonyl-2-fluoro-5-nitrobenzoate
PubChem CID65373364
Molecular FormulaC11H9ClFNO6S
Molecular Weight337.71 g/mol
Exact Mass336.98
IUPAC Namecyclobutyl 3-chlorosulfonyl-2-fluoro-5-nitrobenzoate
SMILESO=C(OC1CCC1)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C11H9ClFNO6S/c12-21(18,19)9-5-6(14(16)17)4-8(10(9)13)11(15)20-7-2-1-3-7/h4-5,7H,1-3H2
InChIKeyXRQIMCDLUZHGJY-UHFFFAOYSA-N
XLogP2.37
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.71
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cyclobutyl 3-chlorosulfonyl-2-fluoro-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(cyclobutylcarbamoyl)-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 65397013
cyclopentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate
CID 65398488
cyclobutyl 2-methyl-5-nitro-3-sulfamoylbenzoate
CID 65382101
cyclobutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65373948
cyclopentyl 5-chlorosulfonyl-2,4-difluorobenzoate
CID 65396950
oxan-4-yl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate
CID 65376066
cyclopentyl 2,5-difluoro-3-nitrobenzoate
CID 107123591
cyclobutyl 5-chlorosulfonyl-2-methyl-3-nitrobenzoate
CID 65373170
2-fluoro-3-(2-fluoroethylcarbamoyl)-5-nitrobenzenesulfonyl chloride
CID 114267173
cyclobutyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65373953
cyclohexyl 2-chloro-4-nitrobenzoate
CID 52895046
cyclohexyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65398293

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 3-chlorosulfonyl-2-fluoro-5-nitrobenzoate?
The IUPAC name of cyclobutyl 3-chlorosulfonyl-2-fluoro-5-nitrobenzoate (CID 65373364) is cyclobutyl 3-chlorosulfonyl-2-fluoro-5-nitrobenzoate.
What is the SMILES notation for cyclobutyl 3-chlorosulfonyl-2-fluoro-5-nitrobenzoate?
The canonical SMILES for cyclobutyl 3-chlorosulfonyl-2-fluoro-5-nitrobenzoate is O=C(OC1CCC1)c1cc([N+](=O)[O-])cc(S(=O)(=O)Cl)c1F.
What is the InChIKey of cyclobutyl 3-chlorosulfonyl-2-fluoro-5-nitrobenzoate?
The InChIKey is XRQIMCDLUZHGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO6S/c12-21(18,19)9-5-6(14(16)17)4-8(10(9)13)11(15)20-7-2-1-3-7/h4-5,7H,1-3H2.
What are the key properties of cyclobutyl 3-chlorosulfonyl-2-fluoro-5-nitrobenzoate?
cyclobutyl 3-chlorosulfonyl-2-fluoro-5-nitrobenzoate has a molecular weight of 337.71 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 3-chlorosulfonyl-2-fluoro-5-nitrobenzoate is sourced from PubChem (CID 65373364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).