butyl 3-chlorosulfonyl-4-fluorobenzoate

C11H12ClFO4S — CID 65395773

IUPACbutyl 3-chlorosulfonyl-4-fluorobenzoate
SMILESCCCCOC(=O)c1ccc(F)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H12ClFO4S/c1-2-3-6-17-11(14)8-4-5-9(13)10(7-8)18(12,15)16/h4-5,7H,2-3,6H2,1H3
InChIKeyZEQFPCGGFBEXGI-UHFFFAOYSA-N
MW294.73 g/mol
LogP2.71
Rot. Bonds5

About butyl 3-chlorosulfonyl-4-fluorobenzoate

butyl 3-chlorosulfonyl-4-fluorobenzoate (PubChem CID 65395773) has the molecular formula C11H12ClFO4S and a molecular weight of 294.73 g/mol. Its IUPAC name is butyl 3-chlorosulfonyl-4-fluorobenzoate.

Molecular Properties

Compound Namebutyl 3-chlorosulfonyl-4-fluorobenzoate
PubChem CID65395773
Molecular FormulaC11H12ClFO4S
Molecular Weight294.73 g/mol
Exact Mass294.01
IUPAC Namebutyl 3-chlorosulfonyl-4-fluorobenzoate
SMILESCCCCOC(=O)c1ccc(F)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H12ClFO4S/c1-2-3-6-17-11(14)8-4-5-9(13)10(7-8)18(12,15)16/h4-5,7H,2-3,6H2,1H3
InChIKeyZEQFPCGGFBEXGI-UHFFFAOYSA-N
XLogP2.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.73
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 3-chlorosulfonyl-4-(methoxymethyl)benzoate
CID 65395963
butyl 3-chloro-4-fluorobenzoate
CID 79020284
butyl 4-fluoro-3-methylbenzoate
CID 63297434
butyl 4-chloro-3-fluorobenzoate
CID 107989502
butan-2-yl 3-chlorosulfonyl-4-fluorobenzoate
CID 65397892
tetradecyl 3,4-difluorobenzoate
CID 91717371
chlorosulfonyl 3-chlorosulfonyl-4-fluorobenzoate
CID 90980810
propyl 4-bromo-3-chlorosulfonylbenzoate
CID 65396719
butyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
CID 65398645
butyl 4-methoxy-3-sulfamoylbenzoate
CID 60724472
5-carbamoyl-2-fluorobenzenesulfonyl chloride
CID 65368033
hexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
CID 65374897

Frequently Asked Questions

What is the IUPAC name of butyl 3-chlorosulfonyl-4-fluorobenzoate?
The IUPAC name of butyl 3-chlorosulfonyl-4-fluorobenzoate (CID 65395773) is butyl 3-chlorosulfonyl-4-fluorobenzoate.
What is the SMILES notation for butyl 3-chlorosulfonyl-4-fluorobenzoate?
The canonical SMILES for butyl 3-chlorosulfonyl-4-fluorobenzoate is CCCCOC(=O)c1ccc(F)c(S(=O)(=O)Cl)c1.
What is the InChIKey of butyl 3-chlorosulfonyl-4-fluorobenzoate?
The InChIKey is ZEQFPCGGFBEXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO4S/c1-2-3-6-17-11(14)8-4-5-9(13)10(7-8)18(12,15)16/h4-5,7H,2-3,6H2,1H3.
What are the key properties of butyl 3-chlorosulfonyl-4-fluorobenzoate?
butyl 3-chlorosulfonyl-4-fluorobenzoate has a molecular weight of 294.73 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-chlorosulfonyl-4-fluorobenzoate is sourced from PubChem (CID 65395773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).