3-methyl-5-(4,4,4-trifluorobutoxy)pentane-1-sulfonyl chloride

C10H18ClF3O3S — CID 82794782

IUPAC3-methyl-5-(4,4,4-trifluorobutoxy)pentane-1-sulfonyl chloride
SMILESCC(CCOCCCC(F)(F)F)CCS(=O)(=O)Cl
InChIInChI=1S/C10H18ClF3O3S/c1-9(4-8-18(11,15)16)3-7-17-6-2-5-10(12,13)14/h9H,2-8H2,1H3
InChIKeyREDUPNXJQHSUHU-UHFFFAOYSA-N
MW310.77 g/mol
LogP3.33
Rot. Bonds9

About 3-methyl-5-(4,4,4-trifluorobutoxy)pentane-1-sulfonyl chloride

3-methyl-5-(4,4,4-trifluorobutoxy)pentane-1-sulfonyl chloride (PubChem CID 82794782) has the molecular formula C10H18ClF3O3S and a molecular weight of 310.77 g/mol. Its IUPAC name is 3-methyl-5-(4,4,4-trifluorobutoxy)pentane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-methyl-5-(4,4,4-trifluorobutoxy)pentane-1-sulfonyl chloride
PubChem CID82794782
Molecular FormulaC10H18ClF3O3S
Molecular Weight310.77 g/mol
Exact Mass310.06
IUPAC Name3-methyl-5-(4,4,4-trifluorobutoxy)pentane-1-sulfonyl chloride
SMILESCC(CCOCCCC(F)(F)F)CCS(=O)(=O)Cl
InChIInChI=1S/C10H18ClF3O3S/c1-9(4-8-18(11,15)16)3-7-17-6-2-5-10(12,13)14/h9H,2-8H2,1H3
InChIKeyREDUPNXJQHSUHU-UHFFFAOYSA-N
XLogP3.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 53.33
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-methyl-5-(4,4,4-trifluorobutoxy)pentane-1-sulfonyl chloride?
The IUPAC name of 3-methyl-5-(4,4,4-trifluorobutoxy)pentane-1-sulfonyl chloride (CID 82794782) is 3-methyl-5-(4,4,4-trifluorobutoxy)pentane-1-sulfonyl chloride.
What is the SMILES notation for 3-methyl-5-(4,4,4-trifluorobutoxy)pentane-1-sulfonyl chloride?
The canonical SMILES for 3-methyl-5-(4,4,4-trifluorobutoxy)pentane-1-sulfonyl chloride is CC(CCOCCCC(F)(F)F)CCS(=O)(=O)Cl.
What is the InChIKey of 3-methyl-5-(4,4,4-trifluorobutoxy)pentane-1-sulfonyl chloride?
The InChIKey is REDUPNXJQHSUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClF3O3S/c1-9(4-8-18(11,15)16)3-7-17-6-2-5-10(12,13)14/h9H,2-8H2,1H3.
What are the key properties of 3-methyl-5-(4,4,4-trifluorobutoxy)pentane-1-sulfonyl chloride?
3-methyl-5-(4,4,4-trifluorobutoxy)pentane-1-sulfonyl chloride has a molecular weight of 310.77 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4,4,4-trifluorobutoxy)pentane-1-sulfonyl chloride is sourced from PubChem (CID 82794782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).