3-(3,3-dimethylbutoxy)propane-1-sulfonyl chloride

C9H19ClO3S — CID 66225754

IUPAC3-(3,3-dimethylbutoxy)propane-1-sulfonyl chloride
SMILESCC(C)(C)CCOCCCS(=O)(=O)Cl
InChIInChI=1S/C9H19ClO3S/c1-9(2,3)5-7-13-6-4-8-14(10,11)12/h4-8H2,1-3H3
InChIKeyFDXLLQYPUQGXFS-UHFFFAOYSA-N
MW242.77 g/mol
LogP2.40
Rot. Bonds6

About 3-(3,3-dimethylbutoxy)propane-1-sulfonyl chloride

3-(3,3-dimethylbutoxy)propane-1-sulfonyl chloride (PubChem CID 66225754) has the molecular formula C9H19ClO3S and a molecular weight of 242.77 g/mol. Its IUPAC name is 3-(3,3-dimethylbutoxy)propane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-(3,3-dimethylbutoxy)propane-1-sulfonyl chloride
PubChem CID66225754
Molecular FormulaC9H19ClO3S
Molecular Weight242.77 g/mol
Exact Mass242.07
IUPAC Name3-(3,3-dimethylbutoxy)propane-1-sulfonyl chloride
SMILESCC(C)(C)CCOCCCS(=O)(=O)Cl
InChIInChI=1S/C9H19ClO3S/c1-9(2,3)5-7-13-6-4-8-14(10,11)12/h4-8H2,1-3H3
InChIKeyFDXLLQYPUQGXFS-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 52.40
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 3-(3,3-dimethylbutoxy)propane-1-sulfonyl chloride?
The IUPAC name of 3-(3,3-dimethylbutoxy)propane-1-sulfonyl chloride (CID 66225754) is 3-(3,3-dimethylbutoxy)propane-1-sulfonyl chloride.
What is the SMILES notation for 3-(3,3-dimethylbutoxy)propane-1-sulfonyl chloride?
The canonical SMILES for 3-(3,3-dimethylbutoxy)propane-1-sulfonyl chloride is CC(C)(C)CCOCCCS(=O)(=O)Cl.
What is the InChIKey of 3-(3,3-dimethylbutoxy)propane-1-sulfonyl chloride?
The InChIKey is FDXLLQYPUQGXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO3S/c1-9(2,3)5-7-13-6-4-8-14(10,11)12/h4-8H2,1-3H3.
What are the key properties of 3-(3,3-dimethylbutoxy)propane-1-sulfonyl chloride?
3-(3,3-dimethylbutoxy)propane-1-sulfonyl chloride has a molecular weight of 242.77 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutoxy)propane-1-sulfonyl chloride is sourced from PubChem (CID 66225754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).