2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate

C11H11Cl2FO4S — CID 65398119

IUPAC2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
SMILESCC(C)COC(=O)c1cc(S(=O)(=O)Cl)c(Cl)cc1F
InChIInChI=1S/C11H11Cl2FO4S/c1-6(2)5-18-11(15)7-3-10(19(13,16)17)8(12)4-9(7)14/h3-4,6H,5H2,1-2H3
InChIKeyUGJPERASDVYXBS-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.22
Rot. Bonds4

About 2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate

2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate (PubChem CID 65398119) has the molecular formula C11H11Cl2FO4S and a molecular weight of 329.18 g/mol. Its IUPAC name is 2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate.

Molecular Properties

Compound Name2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
PubChem CID65398119
Molecular FormulaC11H11Cl2FO4S
Molecular Weight329.18 g/mol
Exact Mass327.97
IUPAC Name2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
SMILESCC(C)COC(=O)c1cc(S(=O)(=O)Cl)c(Cl)cc1F
InChIInChI=1S/C11H11Cl2FO4S/c1-6(2)5-18-11(15)7-3-10(19(13,16)17)8(12)4-9(7)14/h3-4,6H,5H2,1-2H3
InChIKeyUGJPERASDVYXBS-UHFFFAOYSA-N
XLogP3.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate
CID 65397926
3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65396391
3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 66225109
tert-butyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65397316
2-methylpropyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate
CID 82890756
2-chloro-5-(dimethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65372566
cyclobutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65373948
hexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
CID 65374897
1-methoxypropan-2-yl 4-chloro-2-fluoro-5-sulfamoylbenzoate
CID 65381713
pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate
CID 65379672
2-methylpropyl 2,5-difluorobenzoate
CID 74788614
2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate
CID 106206911

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate?
The IUPAC name of 2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate (CID 65398119) is 2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate.
What is the SMILES notation for 2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate?
The canonical SMILES for 2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate is CC(C)COC(=O)c1cc(S(=O)(=O)Cl)c(Cl)cc1F.
What is the InChIKey of 2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate?
The InChIKey is UGJPERASDVYXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2FO4S/c1-6(2)5-18-11(15)7-3-10(19(13,16)17)8(12)4-9(7)14/h3-4,6H,5H2,1-2H3.
What are the key properties of 2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate?
2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate has a molecular weight of 329.18 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate is sourced from PubChem (CID 65398119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).