1,1,1-trifluoro-4-methoxy-4-methylpentane-2-sulfonyl chloride

C7H12ClF3O3S — CID 106676778

IUPAC1,1,1-trifluoro-4-methoxy-4-methylpentane-2-sulfonyl chloride
SMILESCOC(C)(C)CC(C(F)(F)F)S(=O)(=O)Cl
InChIInChI=1S/C7H12ClF3O3S/c1-6(2,14-3)4-5(7(9,10)11)15(8,12)13/h5H,4H2,1-3H3
InChIKeyVKRLGIHPJYXWCI-UHFFFAOYSA-N
MW268.68 g/mol
LogP2.30
Rot. Bonds4

About 1,1,1-trifluoro-4-methoxy-4-methylpentane-2-sulfonyl chloride

1,1,1-trifluoro-4-methoxy-4-methylpentane-2-sulfonyl chloride (PubChem CID 106676778) has the molecular formula C7H12ClF3O3S and a molecular weight of 268.68 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methoxy-4-methylpentane-2-sulfonyl chloride.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methoxy-4-methylpentane-2-sulfonyl chloride
PubChem CID106676778
Molecular FormulaC7H12ClF3O3S
Molecular Weight268.68 g/mol
Exact Mass268.01
IUPAC Name1,1,1-trifluoro-4-methoxy-4-methylpentane-2-sulfonyl chloride
SMILESCOC(C)(C)CC(C(F)(F)F)S(=O)(=O)Cl
InChIInChI=1S/C7H12ClF3O3S/c1-6(2,14-3)4-5(7(9,10)11)15(8,12)13/h5H,4H2,1-3H3
InChIKeyVKRLGIHPJYXWCI-UHFFFAOYSA-N
XLogP2.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.68
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methoxy-4-methylpentane-2-sulfonyl chloride?
The IUPAC name of 1,1,1-trifluoro-4-methoxy-4-methylpentane-2-sulfonyl chloride (CID 106676778) is 1,1,1-trifluoro-4-methoxy-4-methylpentane-2-sulfonyl chloride.
What is the SMILES notation for 1,1,1-trifluoro-4-methoxy-4-methylpentane-2-sulfonyl chloride?
The canonical SMILES for 1,1,1-trifluoro-4-methoxy-4-methylpentane-2-sulfonyl chloride is COC(C)(C)CC(C(F)(F)F)S(=O)(=O)Cl.
What is the InChIKey of 1,1,1-trifluoro-4-methoxy-4-methylpentane-2-sulfonyl chloride?
The InChIKey is VKRLGIHPJYXWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClF3O3S/c1-6(2,14-3)4-5(7(9,10)11)15(8,12)13/h5H,4H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-4-methoxy-4-methylpentane-2-sulfonyl chloride?
1,1,1-trifluoro-4-methoxy-4-methylpentane-2-sulfonyl chloride has a molecular weight of 268.68 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methoxy-4-methylpentane-2-sulfonyl chloride is sourced from PubChem (CID 106676778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).