3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate

C13H15Cl2FO4S — CID 66225109

IUPAC3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
SMILESCC(C)(C)CCOC(=O)c1cc(S(=O)(=O)Cl)c(Cl)cc1F
InChIInChI=1S/C13H15Cl2FO4S/c1-13(2,3)4-5-20-12(17)8-6-11(21(15,18)19)9(14)7-10(8)16/h6-7H,4-5H2,1-3H3
InChIKeyNKJXKSICCOCJBJ-UHFFFAOYSA-N
MW357.23 g/mol
LogP4.00
Rot. Bonds4

About 3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate

3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate (PubChem CID 66225109) has the molecular formula C13H15Cl2FO4S and a molecular weight of 357.23 g/mol. Its IUPAC name is 3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate.

Molecular Properties

Compound Name3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
PubChem CID66225109
Molecular FormulaC13H15Cl2FO4S
Molecular Weight357.23 g/mol
Exact Mass356.01
IUPAC Name3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
SMILESCC(C)(C)CCOC(=O)c1cc(S(=O)(=O)Cl)c(Cl)cc1F
InChIInChI=1S/C13H15Cl2FO4S/c1-13(2,3)4-5-20-12(17)8-6-11(21(15,18)19)9(14)7-10(8)16/h6-7H,4-5H2,1-3H3
InChIKeyNKJXKSICCOCJBJ-UHFFFAOYSA-N
XLogP4.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65396391
2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65398119
tert-butyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65397316
2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate
CID 106206911
hexyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
CID 65374897
pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate
CID 65379672
2-chloro-5-(dimethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65372566
2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate
CID 65397926
cyclobutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65373948
2-chloro-4-fluoro-5-[methyl(2,2,2-trifluoroethyl)carbamoyl]benzenesulfonyl chloride
CID 65372490
tert-butyl 2-chloro-5-chlorosulfonyl-4-fluorobenzoate
CID 65396935
hexyl 2,4-dichloro-5-chlorosulfonylbenzoate
CID 65375280

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate?
The IUPAC name of 3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate (CID 66225109) is 3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate.
What is the SMILES notation for 3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate?
The canonical SMILES for 3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate is CC(C)(C)CCOC(=O)c1cc(S(=O)(=O)Cl)c(Cl)cc1F.
What is the InChIKey of 3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate?
The InChIKey is NKJXKSICCOCJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2FO4S/c1-13(2,3)4-5-20-12(17)8-6-11(21(15,18)19)9(14)7-10(8)16/h6-7H,4-5H2,1-3H3.
What are the key properties of 3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate?
3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate has a molecular weight of 357.23 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate is sourced from PubChem (CID 66225109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).