2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate

C11H11ClF2O4S — CID 65397926

IUPAC2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate
SMILESCC(C)COC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1F
InChIInChI=1S/C11H11ClF2O4S/c1-6(2)5-18-11(15)7-3-10(19(12,16)17)9(14)4-8(7)13/h3-4,6H,5H2,1-2H3
InChIKeyYLGOQVXNOBDDQL-UHFFFAOYSA-N
MW312.72 g/mol
LogP2.71
Rot. Bonds4

About 2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate

2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate (PubChem CID 65397926) has the molecular formula C11H11ClF2O4S and a molecular weight of 312.72 g/mol. Its IUPAC name is 2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate.

Molecular Properties

Compound Name2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate
PubChem CID65397926
Molecular FormulaC11H11ClF2O4S
Molecular Weight312.72 g/mol
Exact Mass312.00
IUPAC Name2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate
SMILESCC(C)COC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1F
InChIInChI=1S/C11H11ClF2O4S/c1-6(2)5-18-11(15)7-3-10(19(12,16)17)9(14)4-8(7)13/h3-4,6H,5H2,1-2H3
InChIKeyYLGOQVXNOBDDQL-UHFFFAOYSA-N
XLogP2.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.72
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65398119
3-methylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65396391
2-methylpropyl 5-chloro-3-chlorosulfonyl-2-methylbenzoate
CID 82890756
2,4-difluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 65371674
2-methylpropyl 2,5-difluorobenzoate
CID 74788614
3,3-dimethylbutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 66225109
cyclopentyl 5-chlorosulfonyl-2,4-difluorobenzoate
CID 65396950
2-methylbutyl 5-amino-2,4-difluorobenzoate
CID 55036956
2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate
CID 106206911
2,4-difluoro-5-[propan-2-yl(propyl)carbamoyl]benzenesulfonyl chloride
CID 65371660
5-[butan-2-yl(ethyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride
CID 65370918
2-methylpropyl 5-bromo-4-chlorosulfonylfuran-2-carboxylate
CID 65398126

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate?
The IUPAC name of 2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate (CID 65397926) is 2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate.
What is the SMILES notation for 2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate?
The canonical SMILES for 2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate is CC(C)COC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1F.
What is the InChIKey of 2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate?
The InChIKey is YLGOQVXNOBDDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O4S/c1-6(2)5-18-11(15)7-3-10(19(12,16)17)9(14)4-8(7)13/h3-4,6H,5H2,1-2H3.
What are the key properties of 2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate?
2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate has a molecular weight of 312.72 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-chlorosulfonyl-2,4-difluorobenzoate is sourced from PubChem (CID 65397926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).