2,6-difluoro-3-(propylsulfonylmethyl)benzoyl chloride

C11H11ClF2O3S — CID 158138968

IUPAC2,6-difluoro-3-(propylsulfonylmethyl)benzoyl chloride
SMILESCCCS(=O)(=O)Cc1ccc(F)c(C(=O)Cl)c1F
InChIInChI=1S/C11H11ClF2O3S/c1-2-5-18(16,17)6-7-3-4-8(13)9(10(7)14)11(12)15/h3-4H,2,5-6H2,1H3
InChIKeyVFLVUZAHNKIJCA-UHFFFAOYSA-N
MW296.72 g/mol
LogP2.67
Rot. Bonds5

About 2,6-difluoro-3-(propylsulfonylmethyl)benzoyl chloride

2,6-difluoro-3-(propylsulfonylmethyl)benzoyl chloride (PubChem CID 158138968) has the molecular formula C11H11ClF2O3S and a molecular weight of 296.72 g/mol. Its IUPAC name is 2,6-difluoro-3-(propylsulfonylmethyl)benzoyl chloride.

Molecular Properties

Compound Name2,6-difluoro-3-(propylsulfonylmethyl)benzoyl chloride
PubChem CID158138968
Molecular FormulaC11H11ClF2O3S
Molecular Weight296.72 g/mol
Exact Mass296.01
IUPAC Name2,6-difluoro-3-(propylsulfonylmethyl)benzoyl chloride
SMILESCCCS(=O)(=O)Cc1ccc(F)c(C(=O)Cl)c1F
InChIInChI=1S/C11H11ClF2O3S/c1-2-5-18(16,17)6-7-3-4-8(13)9(10(7)14)11(12)15/h3-4H,2,5-6H2,1H3
InChIKeyVFLVUZAHNKIJCA-UHFFFAOYSA-N
XLogP2.67
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.72
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-2-(propylsulfonylmethyl)benzene
CID 18337004
2,6-difluoro-3-(propylsulfanylamino)benzoyl chloride
CID 153394408
3-bromo-2,6-difluorobenzoyl chloride
CID 51000132
[3-chloro-4-(propylsulfonylmethyl)phenyl]methanamine
CID 102670591
3-(4-chlorophenyl)-5-[[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methyl]-7H-cyclopenta[b]pyridine
CID 157180369
butan-1-amine;2,6-difluorobenzoyl chloride
CID 160883453
[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(2-propylsulfonylethyl)phenyl]methanone
CID 123636513
5-[(4-chloro-2-fluorophenyl)methylsulfonyl]pentanoic acid
CID 117098093
hydroxymethyl 2,6-difluoro-3-propylbenzoate
CID 174733249
4-(ethylsulfonylmethyl)-3-fluorophenol
CID 117219422
3-[bis(propylsulfonyl)amino]-2-chloro-6-fluorobenzoic acid
CID 91565032
propyl 6-amino-2-fluoro-3-(methylsulfonylmethyl)benzoate
CID 80689675

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(propylsulfonylmethyl)benzoyl chloride?
The IUPAC name of 2,6-difluoro-3-(propylsulfonylmethyl)benzoyl chloride (CID 158138968) is 2,6-difluoro-3-(propylsulfonylmethyl)benzoyl chloride.
What is the SMILES notation for 2,6-difluoro-3-(propylsulfonylmethyl)benzoyl chloride?
The canonical SMILES for 2,6-difluoro-3-(propylsulfonylmethyl)benzoyl chloride is CCCS(=O)(=O)Cc1ccc(F)c(C(=O)Cl)c1F.
What is the InChIKey of 2,6-difluoro-3-(propylsulfonylmethyl)benzoyl chloride?
The InChIKey is VFLVUZAHNKIJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O3S/c1-2-5-18(16,17)6-7-3-4-8(13)9(10(7)14)11(12)15/h3-4H,2,5-6H2,1H3.
What are the key properties of 2,6-difluoro-3-(propylsulfonylmethyl)benzoyl chloride?
2,6-difluoro-3-(propylsulfonylmethyl)benzoyl chloride has a molecular weight of 296.72 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(propylsulfonylmethyl)benzoyl chloride is sourced from PubChem (CID 158138968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).