4-methylpentan-2-yl 3-chlorosulfonyl-5-fluorobenzoate

C13H16ClFO4S — CID 65396573

IUPAC4-methylpentan-2-yl 3-chlorosulfonyl-5-fluorobenzoate
SMILESCC(C)CC(C)OC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H16ClFO4S/c1-8(2)4-9(3)19-13(16)10-5-11(15)7-12(6-10)20(14,17)18/h5-9H,4H2,1-3H3
InChIKeyMQFWXXMYSDOELW-UHFFFAOYSA-N
MW322.79 g/mol
LogP3.34
Rot. Bonds5

About 4-methylpentan-2-yl 3-chlorosulfonyl-5-fluorobenzoate

4-methylpentan-2-yl 3-chlorosulfonyl-5-fluorobenzoate (PubChem CID 65396573) has the molecular formula C13H16ClFO4S and a molecular weight of 322.79 g/mol. Its IUPAC name is 4-methylpentan-2-yl 3-chlorosulfonyl-5-fluorobenzoate.

Molecular Properties

Compound Name4-methylpentan-2-yl 3-chlorosulfonyl-5-fluorobenzoate
PubChem CID65396573
Molecular FormulaC13H16ClFO4S
Molecular Weight322.79 g/mol
Exact Mass322.04
IUPAC Name4-methylpentan-2-yl 3-chlorosulfonyl-5-fluorobenzoate
SMILESCC(C)CC(C)OC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H16ClFO4S/c1-8(2)4-9(3)19-13(16)10-5-11(15)7-12(6-10)20(14,17)18/h5-9H,4H2,1-3H3
InChIKeyMQFWXXMYSDOELW-UHFFFAOYSA-N
XLogP3.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylpentan-2-yl 4-chloro-3-chlorosulfonylbenzoate
CID 65397533
3-fluoro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65398193
4-methylpentan-2-yl 2-bromo-5-chlorosulfonylbenzoate
CID 65398683
cyclopentyl 3-chlorosulfonyl-5-fluorobenzoate
CID 65398298
1-methoxypropan-2-yl 3-chlorosulfonyl-5-nitrobenzoate
CID 65374736
oxan-4-yl 3-chlorosulfonyl-5-fluorobenzoate
CID 65375874
(3-methylcyclohexyl) 3-chlorosulfonyl-5-fluorobenzoate
CID 65373933
4-methylpentan-2-yl 2-bromo-5-fluoro-3-sulfamoylbenzoate
CID 65380038
3-[2-ethoxyethyl(methyl)carbamoyl]-5-fluorobenzenesulfonyl chloride
CID 81074339
pentan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 102988339
butan-2-yl 3-chlorosulfonyl-4-fluorobenzoate
CID 65397892
3-fluoro-5-[methyl(2-methylsulfonylethyl)carbamoyl]benzenesulfonyl chloride
CID 79846258

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 3-chlorosulfonyl-5-fluorobenzoate?
The IUPAC name of 4-methylpentan-2-yl 3-chlorosulfonyl-5-fluorobenzoate (CID 65396573) is 4-methylpentan-2-yl 3-chlorosulfonyl-5-fluorobenzoate.
What is the SMILES notation for 4-methylpentan-2-yl 3-chlorosulfonyl-5-fluorobenzoate?
The canonical SMILES for 4-methylpentan-2-yl 3-chlorosulfonyl-5-fluorobenzoate is CC(C)CC(C)OC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 4-methylpentan-2-yl 3-chlorosulfonyl-5-fluorobenzoate?
The InChIKey is MQFWXXMYSDOELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO4S/c1-8(2)4-9(3)19-13(16)10-5-11(15)7-12(6-10)20(14,17)18/h5-9H,4H2,1-3H3.
What are the key properties of 4-methylpentan-2-yl 3-chlorosulfonyl-5-fluorobenzoate?
4-methylpentan-2-yl 3-chlorosulfonyl-5-fluorobenzoate has a molecular weight of 322.79 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 3-chlorosulfonyl-5-fluorobenzoate is sourced from PubChem (CID 65396573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).