2-methyl-4-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride

C11H12ClF3O3S — CID 113326282

IUPAC2-methyl-4-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride
SMILESCc1cc(OCCCC(F)(F)F)ccc1S(=O)(=O)Cl
InChIInChI=1S/C11H12ClF3O3S/c1-8-7-9(3-4-10(8)19(12,16)17)18-6-2-5-11(13,14)15/h3-4,7H,2,5-6H2,1H3
InChIKeyIFFKBSAMCRASOX-UHFFFAOYSA-N
MW316.73 g/mol
LogP3.64
Rot. Bonds5

About 2-methyl-4-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride

2-methyl-4-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride (PubChem CID 113326282) has the molecular formula C11H12ClF3O3S and a molecular weight of 316.73 g/mol. Its IUPAC name is 2-methyl-4-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-methyl-4-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride
PubChem CID113326282
Molecular FormulaC11H12ClF3O3S
Molecular Weight316.73 g/mol
Exact Mass316.01
IUPAC Name2-methyl-4-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride
SMILESCc1cc(OCCCC(F)(F)F)ccc1S(=O)(=O)Cl
InChIInChI=1S/C11H12ClF3O3S/c1-8-7-9(3-4-10(8)19(12,16)17)18-6-2-5-11(13,14)15/h3-4,7H,2,5-6H2,1H3
InChIKeyIFFKBSAMCRASOX-UHFFFAOYSA-N
XLogP3.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.73
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride?
The IUPAC name of 2-methyl-4-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride (CID 113326282) is 2-methyl-4-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride.
What is the SMILES notation for 2-methyl-4-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride?
The canonical SMILES for 2-methyl-4-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride is Cc1cc(OCCCC(F)(F)F)ccc1S(=O)(=O)Cl.
What is the InChIKey of 2-methyl-4-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride?
The InChIKey is IFFKBSAMCRASOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3O3S/c1-8-7-9(3-4-10(8)19(12,16)17)18-6-2-5-11(13,14)15/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 2-methyl-4-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride?
2-methyl-4-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride has a molecular weight of 316.73 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride is sourced from PubChem (CID 113326282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).